4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile

C13H15N3O2 — CID 114992908

IUPAC4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile
SMILESCOc1ccc2c(c1)N(CCCC#N)C(=O)C2N
InChIInChI=1S/C13H15N3O2/c1-18-9-4-5-10-11(8-9)16(7-3-2-6-14)13(17)12(10)15/h4-5,8,12H,2-3,7,15H2,1H3
InChIKeyLIKPBKQRRZNUBT-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.35
Rot. Bonds4

About 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile

4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile (PubChem CID 114992908) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile
PubChem CID114992908
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile
SMILESCOc1ccc2c(c1)N(CCCC#N)C(=O)C2N
InChIInChI=1S/C13H15N3O2/c1-18-9-4-5-10-11(8-9)16(7-3-2-6-14)13(17)12(10)15/h4-5,8,12H,2-3,7,15H2,1H3
InChIKeyLIKPBKQRRZNUBT-UHFFFAOYSA-N
XLogP1.35
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile?
The IUPAC name of 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile (CID 114992908) is 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile?
The canonical SMILES for 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile is COc1ccc2c(c1)N(CCCC#N)C(=O)C2N.
What is the InChIKey of 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile?
The InChIKey is LIKPBKQRRZNUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-9-4-5-10-11(8-9)16(7-3-2-6-14)13(17)12(10)15/h4-5,8,12H,2-3,7,15H2,1H3.
What are the key properties of 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile?
4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-methoxy-2-oxo-3H-indol-1-yl)butanenitrile is sourced from PubChem (CID 114992908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).