4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile

C14H17N3O — CID 114993964

IUPAC4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile
SMILESCCNC1C(=O)N(CCCC#N)c2ccccc21
InChIInChI=1S/C14H17N3O/c1-2-16-13-11-7-3-4-8-12(11)17(14(13)18)10-6-5-9-15/h3-4,7-8,13,16H,2,5-6,10H2,1H3
InChIKeyREHIJWYIEIKPCT-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.99
Rot. Bonds5

About 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile

4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile (PubChem CID 114993964) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile
PubChem CID114993964
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile
SMILESCCNC1C(=O)N(CCCC#N)c2ccccc21
InChIInChI=1S/C14H17N3O/c1-2-16-13-11-7-3-4-8-12(11)17(14(13)18)10-6-5-9-15/h3-4,7-8,13,16H,2,5-6,10H2,1H3
InChIKeyREHIJWYIEIKPCT-UHFFFAOYSA-N
XLogP1.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile?
The IUPAC name of 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile (CID 114993964) is 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile is CCNC1C(=O)N(CCCC#N)c2ccccc21.
What is the InChIKey of 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile?
The InChIKey is REHIJWYIEIKPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-16-13-11-7-3-4-8-12(11)17(14(13)18)10-6-5-9-15/h3-4,7-8,13,16H,2,5-6,10H2,1H3.
What are the key properties of 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile?
4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile has a molecular weight of 243.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-2-oxo-3H-indol-1-yl]butanenitrile is sourced from PubChem (CID 114993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).