[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate

C20H20N2O3 — CID 55471138

IUPAC[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OCC(=O)NCc3ccccc3)[nH]c2c1
InChIInChI=1S/C20H20N2O3/c1-13-8-14(2)16-10-18(22-17(16)9-13)20(24)25-12-19(23)21-11-15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3,(H,21,23)
InChIKeyATLNEYUHBICFBK-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.26
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 55471138) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID55471138
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OCC(=O)NCc3ccccc3)[nH]c2c1
InChIInChI=1S/C20H20N2O3/c1-13-8-14(2)16-10-18(22-17(16)9-13)20(24)25-12-19(23)21-11-15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3,(H,21,23)
InChIKeyATLNEYUHBICFBK-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 55471213
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036110
[2-(methylcarbamoylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036133
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036106
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663539
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46544929
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 46663528
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7472867

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate (CID 55471138) is [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate is Cc1cc(C)c2cc(C(=O)OCC(=O)NCc3ccccc3)[nH]c2c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is ATLNEYUHBICFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-14(2)16-10-18(22-17(16)9-13)20(24)25-12-19(23)21-11-15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3,(H,21,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 55471138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).