3-(2-oxo-1,3-dihydroindol-4-yl)butanal

C12H13NO2 — CID 117291451

IUPAC3-(2-oxo-1,3-dihydroindol-4-yl)butanal
SMILESCC(CC=O)c1cccc2c1CC(=O)N2
InChIInChI=1S/C12H13NO2/c1-8(5-6-14)9-3-2-4-11-10(9)7-12(15)13-11/h2-4,6,8H,5,7H2,1H3,(H,13,15)
InChIKeyOGWCLIUFYALXAT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.87
Rot. Bonds3

About 3-(2-oxo-1,3-dihydroindol-4-yl)butanal

3-(2-oxo-1,3-dihydroindol-4-yl)butanal (PubChem CID 117291451) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2-oxo-1,3-dihydroindol-4-yl)butanal.

Molecular Properties

Compound Name3-(2-oxo-1,3-dihydroindol-4-yl)butanal
PubChem CID117291451
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2-oxo-1,3-dihydroindol-4-yl)butanal
SMILESCC(CC=O)c1cccc2c1CC(=O)N2
InChIInChI=1S/C12H13NO2/c1-8(5-6-14)9-3-2-4-11-10(9)7-12(15)13-11/h2-4,6,8H,5,7H2,1H3,(H,13,15)
InChIKeyOGWCLIUFYALXAT-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-oxo-1,3-dihydroindol-4-yl)butanal with MolForge

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

Launch Full Analysis

Related Compounds

4-propan-2-yl-1,3-dihydroindol-2-one
CID 20698714
4-[1-hydroxy-2-(methylamino)ethyl]-1,3-dihydroindol-2-one;methanol
CID 91279377
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
CID 117312039
3-(1,3-dihydro-2-benzofuran-4-yl)butanal
CID 117281892
4-(bromomethyl)-1,3-dihydroindol-2-one
CID 90008900
4-(2-hydroxypropan-2-yl)-1,3-dihydroindol-2-one
CID 117282361
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
4-[2-(dimethylamino)ethyl]-1,3-dihydroindol-2-one
CID 70333765
4-(3-aminoprop-2-enyl)-1,3-dihydroindol-2-one
CID 69191939

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-dihydroindol-4-yl)butanal?
The IUPAC name of 3-(2-oxo-1,3-dihydroindol-4-yl)butanal (CID 117291451) is 3-(2-oxo-1,3-dihydroindol-4-yl)butanal.
What is the SMILES notation for 3-(2-oxo-1,3-dihydroindol-4-yl)butanal?
The canonical SMILES for 3-(2-oxo-1,3-dihydroindol-4-yl)butanal is CC(CC=O)c1cccc2c1CC(=O)N2.
What is the InChIKey of 3-(2-oxo-1,3-dihydroindol-4-yl)butanal?
The InChIKey is OGWCLIUFYALXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(5-6-14)9-3-2-4-11-10(9)7-12(15)13-11/h2-4,6,8H,5,7H2,1H3,(H,13,15).
What are the key properties of 3-(2-oxo-1,3-dihydroindol-4-yl)butanal?
3-(2-oxo-1,3-dihydroindol-4-yl)butanal has a molecular weight of 203.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-dihydroindol-4-yl)butanal is sourced from PubChem (CID 117291451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).