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

C23H22N2O6 — CID 51974910

IUPAC(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4)c32)c(OC)c1OC
InChIInChI=1S/C23H22N2O6/c1-29-17-10-9-14(21(30-2)22(17)31-3)15-11-18(26)24-19-16(23(27)28)12-25(20(15)19)13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyKOXZWRUUDKOMIE-HNNXBMFYSA-N
MW422.44 g/mol
LogP3.68
Rot. Bonds6

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

(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51974910) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51974910
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4)c32)c(OC)c1OC
InChIInChI=1S/C23H22N2O6/c1-29-17-10-9-14(21(30-2)22(17)31-3)15-11-18(26)24-19-16(23(27)28)12-25(20(15)19)13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,24,26)(H,27,28)/t15-/m0/s1
InChIKeyKOXZWRUUDKOMIE-HNNXBMFYSA-N
XLogP3.68
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974912
1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51049024
(7S)-7-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973762
7-(2,3-dimethoxyphenyl)-1-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052154
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
(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-(2,3-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052182
(7S)-7-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974398
(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51971952
(7S)-7-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973336
(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)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51974910) is (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-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)c(OC)c1OC.
What is the InChIKey of (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is KOXZWRUUDKOMIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-29-17-10-9-14(21(30-2)22(17)31-3)15-11-18(26)24-19-16(23(27)28)12-25(20(15)19)13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,24,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51974910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).