7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one

C20H16ClN3O2 — CID 22582393

IUPAC7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2)cc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-17-10-9-13(12-16(17)21)23-19-18-15(8-5-11-22-18)20(25)24(19)14-6-3-2-4-7-14/h2-12,19,23H,1H3
InChIKeyBMEVCFRRBAHPDJ-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.51
Rot. Bonds4

About 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one

7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582393) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582393
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2)cc1Cl
InChIInChI=1S/C20H16ClN3O2/c1-26-17-10-9-13(12-16(17)21)23-19-18-15(8-5-11-22-18)20(25)24(19)14-6-3-2-4-7-14/h2-12,19,23H,1H3
InChIKeyBMEVCFRRBAHPDJ-UHFFFAOYSA-N
XLogP4.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-(4-chloroanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714532
(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666247
(7R)-7-(2,4-dimethoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714585
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427
(7R)-7-(3-fluoro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714567
7-(3-fluoro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582391
(7S)-7-(5-chloro-2-methoxyanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714493
(7S)-7-(2-chloro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714559
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95113543
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582393) is 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BMEVCFRRBAHPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-26-17-10-9-13(12-16(17)21)23-19-18-15(8-5-11-22-18)20(25)24(19)14-6-3-2-4-7-14/h2-12,19,23H,1H3.
What are the key properties of 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 365.82 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).