(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C21H17ClN2O4 — CID 51688869

IUPAC(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1
InChIInChI=1S/C21H17ClN2O4/c1-28-15-7-2-4-12(8-15)16-10-18(25)23-19-17(21(26)27)11-24(20(16)19)14-6-3-5-13(22)9-14/h2-9,11,16H,10H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyLGKOGYXEYLPWMQ-INIZCTEOSA-N
MW396.83 g/mol
LogP4.31
Rot. Bonds4

About (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51688869) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51688869
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1
InChIInChI=1S/C21H17ClN2O4/c1-28-15-7-2-4-12(8-15)16-10-18(25)23-19-17(21(26)27)11-24(20(16)19)14-6-3-5-13(22)9-14/h2-9,11,16H,10H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyLGKOGYXEYLPWMQ-INIZCTEOSA-N
XLogP4.31
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-1-(3-chlorophenyl)-7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95167283
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974988
7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948795
(7S)-1,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166354
(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974695
(7S)-7-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974398
(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166366
(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166367
(7S)-1-(3-fluorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688835
7-(3-fluorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948993
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
(7S)-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971965

Frequently Asked Questions

What is the IUPAC name of (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51688869) is (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c1.
What is the InChIKey of (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is LGKOGYXEYLPWMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-28-15-7-2-4-12(8-15)16-10-18(25)23-19-17(21(26)27)11-24(20(16)19)14-6-3-5-13(22)9-14/h2-9,11,16H,10H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51688869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).