1-(3-hydroxybutyl)indole-4-carbonitrile

C13H14N2O — CID 107918979

IUPAC1-(3-hydroxybutyl)indole-4-carbonitrile
SMILESCC(O)CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H14N2O/c1-10(16)5-7-15-8-6-12-11(9-14)3-2-4-13(12)15/h2-4,6,8,10,16H,5,7H2,1H3
InChIKeyPRSFOYVIQGVMOG-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.28
Rot. Bonds3

About 1-(3-hydroxybutyl)indole-4-carbonitrile

1-(3-hydroxybutyl)indole-4-carbonitrile (PubChem CID 107918979) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)indole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxybutyl)indole-4-carbonitrile
PubChem CID107918979
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(3-hydroxybutyl)indole-4-carbonitrile
SMILESCC(O)CCn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H14N2O/c1-10(16)5-7-15-8-6-12-11(9-14)3-2-4-13(12)15/h2-4,6,8,10,16H,5,7H2,1H3
InChIKeyPRSFOYVIQGVMOG-UHFFFAOYSA-N
XLogP2.28
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)indole-4-carbonitrile?
The IUPAC name of 1-(3-hydroxybutyl)indole-4-carbonitrile (CID 107918979) is 1-(3-hydroxybutyl)indole-4-carbonitrile.
What is the SMILES notation for 1-(3-hydroxybutyl)indole-4-carbonitrile?
The canonical SMILES for 1-(3-hydroxybutyl)indole-4-carbonitrile is CC(O)CCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-(3-hydroxybutyl)indole-4-carbonitrile?
The InChIKey is PRSFOYVIQGVMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10(16)5-7-15-8-6-12-11(9-14)3-2-4-13(12)15/h2-4,6,8,10,16H,5,7H2,1H3.
What are the key properties of 1-(3-hydroxybutyl)indole-4-carbonitrile?
1-(3-hydroxybutyl)indole-4-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)indole-4-carbonitrile is sourced from PubChem (CID 107918979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).