2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid

C23H16N4O3 — CID 172749087

IUPAC2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1ccccc1C(=O)O)cn2Cc1ccccn1
InChIInChI=1S/C23H16N4O3/c24-12-15-8-9-21-18(11-15)19(14-27(21)13-16-5-3-4-10-25-16)22(28)26-20-7-2-1-6-17(20)23(29)30/h1-11,14H,13H2,(H,26,28)(H,29,30)
InChIKeyKCXJHCKMNMGIMQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.91
Rot. Bonds5

About 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid

2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 172749087) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
PubChem CID172749087
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1ccccc1C(=O)O)cn2Cc1ccccn1
InChIInChI=1S/C23H16N4O3/c24-12-15-8-9-21-18(11-15)19(14-27(21)13-16-5-3-4-10-25-16)22(28)26-20-7-2-1-6-17(20)23(29)30/h1-11,14H,13H2,(H,26,28)(H,29,30)
InChIKeyKCXJHCKMNMGIMQ-UHFFFAOYSA-N
XLogP3.91
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (CID 172749087) is 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is N#Cc1ccc2c(c1)c(C(=O)Nc1ccccc1C(=O)O)cn2Cc1ccccn1.
What is the InChIKey of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is KCXJHCKMNMGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c24-12-15-8-9-21-18(11-15)19(14-27(21)13-16-5-3-4-10-25-16)22(28)26-20-7-2-1-6-17(20)23(29)30/h1-11,14H,13H2,(H,26,28)(H,29,30).
What are the key properties of 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid has a molecular weight of 396.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172749087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).