[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate

C20H21NO3 — CID 7968232

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C20H21NO3/c1-13-5-3-8-18(14(13)2)20(23)24-12-19(22)21-17-10-9-15-6-4-7-16(15)11-17/h3,5,8-11H,4,6-7,12H2,1-2H3,(H,21,22)
InChIKeyUGSVCPJYKDHPSD-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.59
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 7968232) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID7968232
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C20H21NO3/c1-13-5-3-8-18(14(13)2)20(23)24-12-19(22)21-17-10-9-15-6-4-7-16(15)11-17/h3,5,8-11H,4,6-7,12H2,1-2H3,(H,21,22)
InChIKeyUGSVCPJYKDHPSD-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908215
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837475
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824374
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate (CID 7968232) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1C.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is UGSVCPJYKDHPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-5-3-8-18(14(13)2)20(23)24-12-19(22)21-17-10-9-15-6-4-7-16(15)11-17/h3,5,8-11H,4,6-7,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 323.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 7968232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).