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

C21H16N4O3 — CID 172843497

IUPAC2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ncccn2)c2ccccc12
InChIInChI=1S/C21H16N4O3/c26-20(24-17-8-3-1-7-15(17)21(27)28)16-12-25(13-19-22-10-5-11-23-19)18-9-4-2-6-14(16)18/h1-12H,13H2,(H,24,26)(H,27,28)
InChIKeyXCMFPGJEVROZEC-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.43
Rot. Bonds5

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

2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 172843497) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
PubChem CID172843497
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2ncccn2)c2ccccc12
InChIInChI=1S/C21H16N4O3/c26-20(24-17-8-3-1-7-15(17)21(27)28)16-12-25(13-19-22-10-5-11-23-19)18-9-4-2-6-14(16)18/h1-12H,13H2,(H,24,26)(H,27,28)
InChIKeyXCMFPGJEVROZEC-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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (CID 172843497) is 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2ncccn2)c2ccccc12.
What is the InChIKey of 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is XCMFPGJEVROZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-20(24-17-8-3-1-7-15(17)21(27)28)16-12-25(13-19-22-10-5-11-23-19)18-9-4-2-6-14(16)18/h1-12H,13H2,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
2-[[1-(pyrimidin-2-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-(pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172843497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).