[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate

C25H21NO3 — CID 4571389

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1C
InChIInChI=1S/C25H21NO3/c1-16-9-8-13-19(17(16)2)25(28)29-24(18-10-4-3-5-11-18)23(27)21-15-26-22-14-7-6-12-20(21)22/h3-15,24,26H,1-2H3
InChIKeyNXFQVQJIELVSRW-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.57
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate (PubChem CID 4571389) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
PubChem CID4571389
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1C
InChIInChI=1S/C25H21NO3/c1-16-9-8-13-19(17(16)2)25(28)29-24(18-10-4-3-5-11-18)23(27)21-15-26-22-14-7-6-12-20(21)22/h3-15,24,26H,1-2H3
InChIKeyNXFQVQJIELVSRW-UHFFFAOYSA-N
XLogP5.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate with MolForge

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Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 7718003
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 18205599
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate (CID 4571389) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate is Cc1cccc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1C.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
The InChIKey is NXFQVQJIELVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16-9-8-13-19(17(16)2)25(28)29-24(18-10-4-3-5-11-18)23(27)21-15-26-22-14-7-6-12-20(21)22/h3-15,24,26H,1-2H3.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate has a molecular weight of 383.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 4571389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).