1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid

C16H11N3O2 — CID 63881963

IUPAC1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
SMILESN#Cc1cc(Cn2ccc3cc(C(=O)O)ccc32)ccn1
InChIInChI=1S/C16H11N3O2/c17-9-14-7-11(3-5-18-14)10-19-6-4-12-8-13(16(20)21)1-2-15(12)19/h1-8H,10H2,(H,20,21)
InChIKeyBQVCGFLCCIIMHX-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.65
Rot. Bonds3

About 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid

1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid (PubChem CID 63881963) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
PubChem CID63881963
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
SMILESN#Cc1cc(Cn2ccc3cc(C(=O)O)ccc32)ccn1
InChIInChI=1S/C16H11N3O2/c17-9-14-7-11(3-5-18-14)10-19-6-4-12-8-13(16(20)21)1-2-15(12)19/h1-8H,10H2,(H,20,21)
InChIKeyBQVCGFLCCIIMHX-UHFFFAOYSA-N
XLogP2.65
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid (CID 63881963) is 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid is N#Cc1cc(Cn2ccc3cc(C(=O)O)ccc32)ccn1.
What is the InChIKey of 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid?
The InChIKey is BQVCGFLCCIIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-14-7-11(3-5-18-14)10-19-6-4-12-8-13(16(20)21)1-2-15(12)19/h1-8H,10H2,(H,20,21).
What are the key properties of 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid?
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 63881963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).