[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate

C23H16ClNO3 — CID 16540197

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c24-17-12-10-16(11-13-17)23(27)28-22(15-6-2-1-3-7-15)21(26)19-14-25-20-9-5-4-8-18(19)20/h1-14,22,25H
InChIKeyUZWWZSXBTLDRNG-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.60
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate (PubChem CID 16540197) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
PubChem CID16540197
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c24-17-12-10-16(11-13-17)23(27)28-22(15-6-2-1-3-7-15)21(26)19-14-25-20-9-5-4-8-18(19)20/h1-14,22,25H
InChIKeyUZWWZSXBTLDRNG-UHFFFAOYSA-N
XLogP5.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[(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-(diethylsulfamoyl)benzoate
CID 2557318
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate (CID 16540197) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate?
The InChIKey is UZWWZSXBTLDRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c24-17-12-10-16(11-13-17)23(27)28-22(15-6-2-1-3-7-15)21(26)19-14-25-20-9-5-4-8-18(19)20/h1-14,22,25H.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 5.60, 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] 4-chlorobenzoate is sourced from PubChem (CID 16540197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).