1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid

C16H18N2O2 — CID 65255564

IUPAC1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid
SMILESCC(C)(C#N)CCCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C16H18N2O2/c1-16(2,11-17)8-5-9-18-13-7-4-3-6-12(13)10-14(18)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyHFCLXKMZIKXWHB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.67
Rot. Bonds5

About 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid

1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid (PubChem CID 65255564) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid
PubChem CID65255564
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid
SMILESCC(C)(C#N)CCCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C16H18N2O2/c1-16(2,11-17)8-5-9-18-13-7-4-3-6-12(13)10-14(18)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyHFCLXKMZIKXWHB-UHFFFAOYSA-N
XLogP3.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid (CID 65255564) is 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid is CC(C)(C#N)CCCn1c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid?
The InChIKey is HFCLXKMZIKXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2,11-17)8-5-9-18-13-7-4-3-6-12(13)10-14(18)15(19)20/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid?
1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid is sourced from PubChem (CID 65255564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).