1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid

C17H20N2O2 — CID 106713021

IUPAC1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
SMILESCC(C)(C#N)CCCCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H20N2O2/c1-17(2,12-18)8-3-4-9-19-10-7-13-11-14(16(20)21)5-6-15(13)19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyUUVKOXDIBFUTQO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.06
Rot. Bonds6

About 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid

1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid (PubChem CID 106713021) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
PubChem CID106713021
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
SMILESCC(C)(C#N)CCCCn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H20N2O2/c1-17(2,12-18)8-3-4-9-19-10-7-13-11-14(16(20)21)5-6-15(13)19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyUUVKOXDIBFUTQO-UHFFFAOYSA-N
XLogP4.06
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile
CID 106713590
2,2-dimethyl-5-[5-(methylaminomethyl)indol-1-yl]pentanenitrile
CID 102915726
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
CID 113473794
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
2,2-dimethyl-5-(5-propoxyindol-1-yl)pentanenitrile
CID 116625622
CID 175926008
CID 175926008
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-[3-(methylamino)-3-oxopropyl]indole-5-carboxylic acid
CID 63749471
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid
CID 106714189
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
CID 63748946

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid?
The IUPAC name of 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid (CID 106713021) is 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid is CC(C)(C#N)CCCCn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid?
The InChIKey is UUVKOXDIBFUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,12-18)8-3-4-9-19-10-7-13-11-14(16(20)21)5-6-15(13)19/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid?
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid is sourced from PubChem (CID 106713021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).