4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide

C29H20ClN5O2 — CID 67994748

IUPAC4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(CC#N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C29H20ClN5O2/c1-15-19(3-2-4-24(15)35-14-17-6-7-18(30)12-21(17)29(35)37)22-13-33-27(28(32)36)26-25(22)20-8-5-16(9-10-31)11-23(20)34-26/h2-8,11-13,34H,9,14H2,1H3,(H2,32,36)
InChIKeyWQERQPSYERVEKW-UHFFFAOYSA-N
MW505.97 g/mol
LogP5.67
Rot. Bonds4

About 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide

4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 67994748) has the molecular formula C29H20ClN5O2 and a molecular weight of 505.97 g/mol. Its IUPAC name is 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID67994748
Molecular FormulaC29H20ClN5O2
Molecular Weight505.97 g/mol
Exact Mass505.13
IUPAC Name4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(-c2cnc(C(N)=O)c3[nH]c4cc(CC#N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C29H20ClN5O2/c1-15-19(3-2-4-24(15)35-14-17-6-7-18(30)12-21(17)29(35)37)22-13-33-27(28(32)36)26-25(22)20-8-5-16(9-10-31)11-23(20)34-26/h2-8,11-13,34H,9,14H2,1H3,(H2,32,36)
InChIKeyWQERQPSYERVEKW-UHFFFAOYSA-N
XLogP5.67
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide (CID 67994748) is 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide is Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(CC#N)ccc4c23)cccc1N1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is WQERQPSYERVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O2/c1-15-19(3-2-4-24(15)35-14-17-6-7-18(30)12-21(17)29(35)37)22-13-33-27(28(32)36)26-25(22)20-8-5-16(9-10-31)11-23(20)34-26/h2-8,11-13,34H,9,14H2,1H3,(H2,32,36).
What are the key properties of 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide?
4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 505.97 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-methylphenyl]-7-(cyanomethyl)-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 67994748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).