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

C22H20N2O5 — CID 51974695

IUPAC(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C22H20N2O5/c1-28-15-7-3-13(4-8-15)17-11-19(25)23-20-18(22(26)27)12-24(21(17)20)14-5-9-16(29-2)10-6-14/h3-10,12,17H,11H2,1-2H3,(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyAWWKBXCQZDKHRU-KRWDZBQOSA-N
MW392.41 g/mol
LogP3.67
Rot. Bonds5

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

(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51974695) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID51974695
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C22H20N2O5/c1-28-15-7-3-13(4-8-15)17-11-19(25)23-20-18(22(26)27)12-24(21(17)20)14-5-9-16(29-2)10-6-14/h3-10,12,17H,11H2,1-2H3,(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyAWWKBXCQZDKHRU-KRWDZBQOSA-N
XLogP3.67
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51974695) is (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(OC)cc4)c32)cc1.
What is the InChIKey of (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is AWWKBXCQZDKHRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-15-7-3-13(4-8-15)17-11-19(25)23-20-18(22(26)27)12-24(21(17)20)14-5-9-16(29-2)10-6-14/h3-10,12,17H,11H2,1-2H3,(H,23,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1,7-bis(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51974695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).