2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid

C21H16N4O3 — CID 172679724

IUPAC2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cccnn2)c2ccccc12
InChIInChI=1S/C21H16N4O3/c26-20(23-18-9-3-1-8-16(18)21(27)28)17-13-25(12-14-6-5-11-22-24-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,23,26)(H,27,28)
InChIKeyAFONNCNCUMWHGX-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.43
Rot. Bonds5

About 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid

2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 172679724) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid
PubChem CID172679724
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cccnn2)c2ccccc12
InChIInChI=1S/C21H16N4O3/c26-20(23-18-9-3-1-8-16(18)21(27)28)17-13-25(12-14-6-5-11-22-24-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,23,26)(H,27,28)
InChIKeyAFONNCNCUMWHGX-UHFFFAOYSA-N
XLogP3.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Irak4-IN-20
CID 121364971
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
CID 146386401
CID 146386401
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
4-[(2E)-2-{[1-(propan-2-yl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9657171
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid (CID 172679724) is 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2cccnn2)c2ccccc12.
What is the InChIKey of 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is AFONNCNCUMWHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-20(23-18-9-3-1-8-16(18)21(27)28)17-13-25(12-14-6-5-11-22-24-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172679724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).