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

C21H18N2O4 — CID 51974988

IUPAC(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1
InChIInChI=1S/C21H18N2O4/c1-27-15-9-7-13(8-10-15)16-11-18(24)22-19-17(21(25)26)12-23(20(16)19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyKABQKXKODVCXMR-INIZCTEOSA-N
MW362.39 g/mol
LogP3.66
Rot. Bonds4

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

(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51974988) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51974988
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1
InChIInChI=1S/C21H18N2O4/c1-27-15-9-7-13(8-10-15)16-11-18(24)22-19-17(21(25)26)12-23(20(16)19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyKABQKXKODVCXMR-INIZCTEOSA-N
XLogP3.66
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51974988) is (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4)c32)cc1.
What is the InChIKey of (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is KABQKXKODVCXMR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-27-15-9-7-13(8-10-15)16-11-18(24)22-19-17(21(25)26)12-23(20(16)19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51974988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).