(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

C22H19ClN2O7 — CID 95167283

IUPAC(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O
InChIInChI=1S/C22H19ClN2O7/c1-31-15-7-13(21(32-2)20(28)19(15)27)12-8-16(26)24-17-14(22(29)30)9-25(18(12)17)11-5-3-4-10(23)6-11/h3-7,9,12,27-28H,8H2,1-2H3,(H,24,26)(H,29,30)/t12-/m1/s1
InChIKeyBNYMNMUVBFJULL-GFCCVEGCSA-N
MW458.85 g/mol
LogP3.73
Rot. Bonds5

About (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

(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 (PubChem CID 95167283) has the molecular formula C22H19ClN2O7 and a molecular weight of 458.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95167283
Molecular FormulaC22H19ClN2O7
Molecular Weight458.85 g/mol
Exact Mass458.09
IUPAC Name(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O
InChIInChI=1S/C22H19ClN2O7/c1-31-15-7-13(21(32-2)20(28)19(15)27)12-8-16(26)24-17-14(22(29)30)9-25(18(12)17)11-5-3-4-10(23)6-11/h3-7,9,12,27-28H,8H2,1-2H3,(H,24,26)(H,29,30)/t12-/m1/s1
InChIKeyBNYMNMUVBFJULL-GFCCVEGCSA-N
XLogP3.73
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688869
(7R)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974912
(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974910
1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51049024
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663
(7S)-7-(2,3-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51973762
(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-(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
7-(2,3-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052182
7-(2,3-dimethoxyphenyl)-1-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O.
What is the InChIKey of (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?
The InChIKey is BNYMNMUVBFJULL-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClN2O7/c1-31-15-7-13(21(32-2)20(28)19(15)27)12-8-16(26)24-17-14(22(29)30)9-25(18(12)17)11-5-3-4-10(23)6-11/h3-7,9,12,27-28H,8H2,1-2H3,(H,24,26)(H,29,30)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.85 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95167283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).