1-methyl-4-(3-oxopropyl)indole-7-carbonitrile

C13H12N2O — CID 88568061

IUPAC1-methyl-4-(3-oxopropyl)indole-7-carbonitrile
SMILESCn1ccc2c(CCC=O)ccc(C#N)c21
InChIInChI=1S/C13H12N2O/c1-15-7-6-12-10(3-2-8-16)4-5-11(9-14)13(12)15/h4-8H,2-3H2,1H3
InChIKeyPGBUVHSTXDOJRK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.18
Rot. Bonds3

About 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile

1-methyl-4-(3-oxopropyl)indole-7-carbonitrile (PubChem CID 88568061) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(3-oxopropyl)indole-7-carbonitrile
PubChem CID88568061
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-methyl-4-(3-oxopropyl)indole-7-carbonitrile
SMILESCn1ccc2c(CCC=O)ccc(C#N)c21
InChIInChI=1S/C13H12N2O/c1-15-7-6-12-10(3-2-8-16)4-5-11(9-14)13(12)15/h4-8H,2-3H2,1H3
InChIKeyPGBUVHSTXDOJRK-UHFFFAOYSA-N
XLogP2.18
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile?
The IUPAC name of 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile (CID 88568061) is 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile.
What is the SMILES notation for 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile?
The canonical SMILES for 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile is Cn1ccc2c(CCC=O)ccc(C#N)c21.
What is the InChIKey of 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile?
The InChIKey is PGBUVHSTXDOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-15-7-6-12-10(3-2-8-16)4-5-11(9-14)13(12)15/h4-8H,2-3H2,1H3.
What are the key properties of 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile?
1-methyl-4-(3-oxopropyl)indole-7-carbonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-oxopropyl)indole-7-carbonitrile is sourced from PubChem (CID 88568061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).