3-(5,6-dimethoxyindol-1-yl)propanenitrile

C13H14N2O2 — CID 21216857

IUPAC3-(5,6-dimethoxyindol-1-yl)propanenitrile
SMILESCOc1cc2ccn(CCC#N)c2cc1OC
InChIInChI=1S/C13H14N2O2/c1-16-12-8-10-4-7-15(6-3-5-14)11(10)9-13(12)17-2/h4,7-9H,3,6H2,1-2H3
InChIKeySRNAFIHMXUKOTP-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.57
Rot. Bonds4

About 3-(5,6-dimethoxyindol-1-yl)propanenitrile

3-(5,6-dimethoxyindol-1-yl)propanenitrile (PubChem CID 21216857) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(5,6-dimethoxyindol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethoxyindol-1-yl)propanenitrile
PubChem CID21216857
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(5,6-dimethoxyindol-1-yl)propanenitrile
SMILESCOc1cc2ccn(CCC#N)c2cc1OC
InChIInChI=1S/C13H14N2O2/c1-16-12-8-10-4-7-15(6-3-5-14)11(10)9-13(12)17-2/h4,7-9H,3,6H2,1-2H3
InChIKeySRNAFIHMXUKOTP-UHFFFAOYSA-N
XLogP2.57
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxyindol-1-yl)propanenitrile?
The IUPAC name of 3-(5,6-dimethoxyindol-1-yl)propanenitrile (CID 21216857) is 3-(5,6-dimethoxyindol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5,6-dimethoxyindol-1-yl)propanenitrile?
The canonical SMILES for 3-(5,6-dimethoxyindol-1-yl)propanenitrile is COc1cc2ccn(CCC#N)c2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxyindol-1-yl)propanenitrile?
The InChIKey is SRNAFIHMXUKOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-16-12-8-10-4-7-15(6-3-5-14)11(10)9-13(12)17-2/h4,7-9H,3,6H2,1-2H3.
What are the key properties of 3-(5,6-dimethoxyindol-1-yl)propanenitrile?
3-(5,6-dimethoxyindol-1-yl)propanenitrile has a molecular weight of 230.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxyindol-1-yl)propanenitrile is sourced from PubChem (CID 21216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).