[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate

C18H17NO3 — CID 1088695

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H17NO3/c1-13-6-8-15(9-7-13)18(21)22-12-17(20)19-11-10-14-4-2-3-5-16(14)19/h2-9H,10-12H2,1H3
InChIKeyJAPHILDOUQLDEU-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.74
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate (PubChem CID 1088695) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate
PubChem CID1088695
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H17NO3/c1-13-6-8-15(9-7-13)18(21)22-12-17(20)19-11-10-14-4-2-3-5-16(14)19/h2-9H,10-12H2,1H3
InChIKeyJAPHILDOUQLDEU-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate 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

2-Fluoro-benzoic acid 2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl ester
CID 1089228
[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2336020
2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(dimethylamino)benzoate
CID 2370481
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2388958
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(diethylamino)benzoate
CID 4512972
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4541416
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4784392
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 16301878

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate (CID 1088695) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is JAPHILDOUQLDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-6-8-15(9-7-13)18(21)22-12-17(20)19-11-10-14-4-2-3-5-16(14)19/h2-9H,10-12H2,1H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 295.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 1088695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).