1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one

C27H25FN2O2 — CID 102334281

IUPAC1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
SMILESO=C1CCCCC1C1(Nc2ccc(F)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25FN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2
InChIKeyCEHZHXJZBXNFOS-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.44
Rot. Bonds5

About 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one

1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one (PubChem CID 102334281) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
PubChem CID102334281
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one
SMILESO=C1CCCCC1C1(Nc2ccc(F)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25FN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2
InChIKeyCEHZHXJZBXNFOS-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-tert-butyl-2-oxocyclohexyl)-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17138860
1-benzyl-6-bromo-3-(4-bromoanilino)-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
CID 135027143
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(1S,5R)-5-(2-methylbutan-2-yl)-2-oxocyclohexyl]indol-2-one
CID 42587326
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 26413998
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
(3S)-3'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 51468020
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986
N-(4-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015152
3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015286
(2R)-3-(cyclobutanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180893
(2R)-1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93180305
4-[[(3S)-1-[(4-fluorophenyl)methyl]-2-oxo-3-[(1S)-3-oxocyclopentyl]indol-3-yl]methyl]benzonitrile
CID 139259113

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one (CID 102334281) is 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one is O=C1CCCCC1C1(Nc2ccc(F)cc2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one?
The InChIKey is CEHZHXJZBXNFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2.
What are the key properties of 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one?
1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one has a molecular weight of 428.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluoroanilino)-3-(2-oxocyclohexyl)indol-2-one is sourced from PubChem (CID 102334281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).