4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C21H15N3O3 — CID 11952995

IUPAC4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESNC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H15N3O3/c22-19(25)15-3-1-2-14(8-15)16-9-17-18(11-24-20(17)23-10-16)12-4-6-13(7-5-12)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyUTHSBONXPZPZRP-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.69
Rot. Bonds4

About 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 11952995) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID11952995
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESNC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H15N3O3/c22-19(25)15-3-1-2-14(8-15)16-9-17-18(11-24-20(17)23-10-16)12-4-6-13(7-5-12)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyUTHSBONXPZPZRP-UHFFFAOYSA-N
XLogP3.69
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
(4-(5-naphthalen-2-yl-1H-pyrrolo(2,3-b)pyridin-3-yl)phenyl)acetic acid
CID 11952989
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
Pemetrexed acid
CID 135405776
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide
CID 11521534
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11953233
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 24856835
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 11952995) is 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.
What is the InChIKey of 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is UTHSBONXPZPZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-19(25)15-3-1-2-14(8-15)16-9-17-18(11-24-20(17)23-10-16)12-4-6-13(7-5-12)21(26)27/h1-11H,(H2,22,25)(H,23,24)(H,26,27).
What are the key properties of 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 11952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).