7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H18ClN3O2 — CID 3236480

IUPAC7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyCNDLDOBKYZAELP-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.90
Rot. Bonds5

About 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3236480) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3236480
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyCNDLDOBKYZAELP-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-N-((R)-3-{4-[[4-(2-methoxy-ethoxy)-phenyl]-(4-methyl-pyridin-3-ylmethyl)-amino]-piperidin-1-yl}-butyl)-2,4-dimethyl-nicotinamide
CID 44511935
1-(1-(6-Chloronicotinoyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780165
2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2936934
N-[4-(2-Chloro-benzyloxy)-phenyl]-nicotinamide
CID 803928
3-[(4-Methoxyphenyl)amino]-2-pyridin-3-ylisoindolin-1-one
CID 16194375
7-[(3,4-Dimethylphenyl)amino]-6-(4-ethoxyphenyl)-5H,6H,7H-pyrrolo[3,4-B]pyridin-5-one
CID 9551245
5-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-methyl-nicotinamide
CID 10195382
6-(4-ethoxyphenyl)-7-[(4-fluorophenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3238114
7-[(5-Chloro-2,4-dimethoxyphenyl)amino]-6-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-B]pyridin-5-one
CID 3238999
7-[(3-chloro-4-methoxyphenyl)amino]-6-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3240050
7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 3243170
5h-Pyrrolo[3,4-b]pyridin-5-one,6-(4-ethoxyphenyl)-6,7-dihydro-
CID 3245547

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3236480) is 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CNDLDOBKYZAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3.
What are the key properties of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 379.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3236480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).