1-butyl-6-methoxyindole-3-carbonitrile

C14H16N2O — CID 59425246

IUPAC1-butyl-6-methoxyindole-3-carbonitrile
SMILESCCCCn1cc(C#N)c2ccc(OC)cc21
InChIInChI=1S/C14H16N2O/c1-3-4-7-16-10-11(9-15)13-6-5-12(17-2)8-14(13)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyPBRWSOWOKZXSSG-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.32
Rot. Bonds4

About 1-butyl-6-methoxyindole-3-carbonitrile

1-butyl-6-methoxyindole-3-carbonitrile (PubChem CID 59425246) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-butyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-6-methoxyindole-3-carbonitrile
PubChem CID59425246
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-butyl-6-methoxyindole-3-carbonitrile
SMILESCCCCn1cc(C#N)c2ccc(OC)cc21
InChIInChI=1S/C14H16N2O/c1-3-4-7-16-10-11(9-15)13-6-5-12(17-2)8-14(13)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyPBRWSOWOKZXSSG-UHFFFAOYSA-N
XLogP3.32
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 1-butyl-6-methoxyindole-3-carbonitrile (CID 59425246) is 1-butyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 1-butyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 1-butyl-6-methoxyindole-3-carbonitrile is CCCCn1cc(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-butyl-6-methoxyindole-3-carbonitrile?
The InChIKey is PBRWSOWOKZXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-4-7-16-10-11(9-15)13-6-5-12(17-2)8-14(13)16/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-6-methoxyindole-3-carbonitrile?
1-butyl-6-methoxyindole-3-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 59425246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).