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

C24H17F2NO4 — CID 4537879

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H17F2NO4/c25-24(26)30-17-12-10-16(11-13-17)23(29)31-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H
InChIKeyNOSXJMPYCNOWQO-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.55
Rot. Bonds7

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

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate (PubChem CID 4537879) has the molecular formula C24H17F2NO4 and a molecular weight of 421.40 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
PubChem CID4537879
Molecular FormulaC24H17F2NO4
Molecular Weight421.40 g/mol
Exact Mass421.11
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H17F2NO4/c25-24(26)30-17-12-10-16(11-13-17)23(29)31-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H
InChIKeyNOSXJMPYCNOWQO-UHFFFAOYSA-N
XLogP5.55
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[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-formylbenzoate
CID 7966376
[(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
[(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] 2-(4-fluorophenyl)acetate
CID 3574939
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate (CID 4537879) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate is O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is NOSXJMPYCNOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4/c25-24(26)30-17-12-10-16(11-13-17)23(29)31-22(15-6-2-1-3-7-15)21(28)19-14-27-20-9-5-4-8-18(19)20/h1-14,22,24,27H.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 421.40 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 4537879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).