4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile

C14H15N3O2 — CID 117038331

IUPAC4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H15N3O2/c1-16(9-12(18)5-6-15)11-3-4-13-10(7-11)8-14(19)17(13)2/h3-4,7H,5,8-9H2,1-2H3
InChIKeyQEAGYHSZQKTICJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.12
Rot. Bonds4

About 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile

4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile (PubChem CID 117038331) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile
PubChem CID117038331
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile
SMILESCN(CC(=O)CC#N)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H15N3O2/c1-16(9-12(18)5-6-15)11-3-4-13-10(7-11)8-14(19)17(13)2/h3-4,7H,5,8-9H2,1-2H3
InChIKeyQEAGYHSZQKTICJ-UHFFFAOYSA-N
XLogP1.12
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile?
The IUPAC name of 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile (CID 117038331) is 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile?
The canonical SMILES for 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile is CN(CC(=O)CC#N)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile?
The InChIKey is QEAGYHSZQKTICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-16(9-12(18)5-6-15)11-3-4-13-10(7-11)8-14(19)17(13)2/h3-4,7H,5,8-9H2,1-2H3.
What are the key properties of 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile?
4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile has a molecular weight of 257.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile is sourced from PubChem (CID 117038331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).