[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate

C20H20N2O3 — CID 2098531

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C20H20N2O3/c1-13-6-5-9-17(14(13)2)22-19(23)12-25-20(24)10-15-11-21-18-8-4-3-7-16(15)18/h3-9,11,21H,10,12H2,1-2H3,(H,22,23)
InChIKeyPDJFKSUEMIRHPD-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.51
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 2098531) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID2098531
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C20H20N2O3/c1-13-6-5-9-17(14(13)2)22-19(23)12-25-20(24)10-15-11-21-18-8-4-3-7-16(15)18/h3-9,11,21H,10,12H2,1-2H3,(H,22,23)
InChIKeyPDJFKSUEMIRHPD-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Acetic Acid
CID 802
Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
L-Tryptophan, methyl ester
CID 77980
Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
N-(indole-3-acetyl)phenylalanine
CID 4255608
Methyl DL-tryptophanate
CID 122205
Methyl 3-indoleglyoxylate
CID 588944
TRPM8 antagonist 2
CID 57055437
methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 582449
Boc-trp-obzl
CID 10318477

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 2098531) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate is Cc1cccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is PDJFKSUEMIRHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-6-5-9-17(14(13)2)22-19(23)12-25-20(24)10-15-11-21-18-8-4-3-7-16(15)18/h3-9,11,21H,10,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 336.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 2098531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).