Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl- supplier

Name
5-METHYL-1-(3-PYRIDYLCARBAMOYL)-1,2,3,5-TETRAHYDROPYRROLO [2,3-F]INDOLE
EINECS
CAS No. 158942-04-2
Article Data1
CAS DataBase
Density 1.33 g/cm³
Solubility 30 mg/mL in water
Melting Point 250-252 °C
Formula C₁₇H₁₆N₄O
Boiling Point 575.4 °C at 760 mmHg
Molecular Weight 292.34
Flash Point 301.8 °C
Transport Information
Appearance brown solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms SB 206553;5-Methyl-N-(pyridin-3-yl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide;5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-carboxylic acid pyridin-3-ylamide;Pyrrolo[2,3-f]indole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl-;
PSA 50.16000
LogP 3.30590

Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl- Specification

The Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl-, with the CAS registry number 158942-04-2, is also known as 5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-carboxylic acid pyridin-3-ylamide. It belongs to the product categories of Pharmacetical; Serotonin receptor. This chemical's molecular formula is C₁₇H₁₆N₄O and molecular weight is 243.28. What's more, its systematic name is 5-methyl-N-(pyridin-3-yl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide.

Physical properties of Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl- are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 5.37; (6)ACD/BCF (pH 7.4): 6.81; (7)ACD/KOC (pH 5.5): 108.2; (8)ACD/KOC (pH 7.4): 137.33; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.37 Å²; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 85.38 cm³; (15)Molar Volume: 219.6 cm³; (16)Polarizability: 33.84×10^-24cm³; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 301.8 °C; (20)Enthalpy of Vaporization: 86.19 kJ/mol; (21)Boiling Point: 575.4 °C at 760 mmHg; (22)Vapour Pressure: 3.04E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cccnc1)N4c3c(cc2c(ccn2C)c3)CC4
(2)InChI: InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
(3)InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N

Product Name

5-METHYL-1-(3-PYRIDYLCARBAMOYL)-1,2,3,5-TETRAHYDROPYRROLO [2,3-F]INDOLE

Benzo[1,2-b:4,5-b']dipyrrole-1(2H)-carboxamide,3,5-dihydro-5-methyl-N-3-pyridinyl- Specification

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