(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H18ClN3O — CID 92666233

IUPAC(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-18-10-7-14(2)12-17(18)22/h3-12,20,24H,1-2H3/t20-/m0/s1
InChIKeyDROHOULWAIIAAL-FQEVSTJZSA-N
MW363.85 g/mol
LogP5.12
Rot. Bonds3

About (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666233) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666233
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C21H18ClN3O/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-18-10-7-14(2)12-17(18)22/h3-12,20,24H,1-2H3/t20-/m0/s1
InChIKeyDROHOULWAIIAAL-FQEVSTJZSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-7-(2-chloro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714559
(7S)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714473
(7R)-7-(5-chloro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714472
(7R)-7-(3,5-dichloroanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666230
(7R)-7-(4-fluoro-2-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714504
(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714493
(7S)-7-(2-bromo-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714557
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
7-(2,4-dimethylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866772
(7S)-7-(2,6-dimethylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666223
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582369
(7S)-7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714523

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666233) is (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(C)cc2Cl)cc1.
What is the InChIKey of (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DROHOULWAIIAAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-13-5-8-15(9-6-13)25-20(19-16(21(25)26)4-3-11-23-19)24-18-10-7-14(2)12-17(18)22/h3-12,20,24H,1-2H3/t20-/m0/s1.
What are the key properties of (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.85 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chloro-4-methylanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).