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

C21H15N5O3 — CID 172722628

IUPAC3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1cc[nH]c1C(=O)O)cn2Cc1ccccn1
InChIInChI=1S/C21H15N5O3/c22-10-13-4-5-18-15(9-13)16(12-26(18)11-14-3-1-2-7-23-14)20(27)25-17-6-8-24-19(17)21(28)29/h1-9,12,24H,11H2,(H,25,27)(H,28,29)
InChIKeyGSJLLKMVNWGTOR-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.23
Rot. Bonds5

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

3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid (PubChem CID 172722628) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid
PubChem CID172722628
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESN#Cc1ccc2c(c1)c(C(=O)Nc1cc[nH]c1C(=O)O)cn2Cc1ccccn1
InChIInChI=1S/C21H15N5O3/c22-10-13-4-5-18-15(9-13)16(12-26(18)11-14-3-1-2-7-23-14)20(27)25-17-6-8-24-19(17)21(28)29/h1-9,12,24H,11H2,(H,25,27)(H,28,29)
InChIKeyGSJLLKMVNWGTOR-UHFFFAOYSA-N
XLogP3.23
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid (CID 172722628) is 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid is N#Cc1ccc2c(c1)c(C(=O)Nc1cc[nH]c1C(=O)O)cn2Cc1ccccn1.
What is the InChIKey of 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GSJLLKMVNWGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c22-10-13-4-5-18-15(9-13)16(12-26(18)11-14-3-1-2-7-23-14)20(27)25-17-6-8-24-19(17)21(28)29/h1-9,12,24H,11H2,(H,25,27)(H,28,29).
What are the key properties of 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid?
3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 172722628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).