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

C23H20N4O3 — CID 172556690

IUPAC4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)ccc1N
InChIInChI=1S/C23H20N4O3/c1-27(2)22(28)18-9-15(7-8-20(18)24)16-10-17-19(12-26-21(17)25-11-16)13-3-5-14(6-4-13)23(29)30/h3-12H,24H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyIEJJGDGUYNTEHL-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.88
Rot. Bonds4

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

4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 172556690) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID172556690
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)ccc1N
InChIInChI=1S/C23H20N4O3/c1-27(2)22(28)18-9-15(7-8-20(18)24)16-10-17-19(12-26-21(17)25-11-16)13-3-5-14(6-4-13)23(29)30/h3-12H,24H2,1-2H3,(H,25,26)(H,29,30)
InChIKeyIEJJGDGUYNTEHL-UHFFFAOYSA-N
XLogP3.88
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 135566433
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11952995
6-amino-3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
CID 172556696
2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 145491960
2-amino-5-[3-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 145492041
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
4-[5-[4-[4-(dimethylamino)butyl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
CID 146274812
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N-acetyl-2-amino-N-(2-methoxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145492215
4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 46234350
2-amino-5-(3,4-diethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 166629908

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 172556690) is 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CN(C)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)ccc1N.
What is the InChIKey of 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is IEJJGDGUYNTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-27(2)22(28)18-9-15(7-8-20(18)24)16-10-17-19(12-26-21(17)25-11-16)13-3-5-14(6-4-13)23(29)30/h3-12H,24H2,1-2H3,(H,25,26)(H,29,30).
What are the key properties of 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 400.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-3-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 172556690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).