1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one

C18H20ClF2NO — CID 147546384

IUPAC1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one
SMILESCC1CC(CCC(=O)c2c[nH]c3cccc(Cl)c23)CC(F)(F)C1
InChIInChI=1S/C18H20ClF2NO/c1-11-7-12(9-18(20,21)8-11)5-6-16(23)13-10-22-15-4-2-3-14(19)17(13)15/h2-4,10-12,22H,5-9H2,1H3
InChIKeyFPXGFCJPUPZCSN-UHFFFAOYSA-N
MW339.81 g/mol
LogP5.86
Rot. Bonds4

About 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one

1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one (PubChem CID 147546384) has the molecular formula C18H20ClF2NO and a molecular weight of 339.81 g/mol. Its IUPAC name is 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one
PubChem CID147546384
Molecular FormulaC18H20ClF2NO
Molecular Weight339.81 g/mol
Exact Mass339.12
IUPAC Name1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one
SMILESCC1CC(CCC(=O)c2c[nH]c3cccc(Cl)c23)CC(F)(F)C1
InChIInChI=1S/C18H20ClF2NO/c1-11-7-12(9-18(20,21)8-11)5-6-16(23)13-10-22-15-4-2-3-14(19)17(13)15/h2-4,10-12,22H,5-9H2,1H3
InChIKeyFPXGFCJPUPZCSN-UHFFFAOYSA-N
XLogP5.86
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.81
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-1H-indol-3-yl)-2-cyclobutylethanone
CID 103162533
4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1H-indole-3-carboxamide
CID 160755750
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1H-indole-3-carboxamide
CID 121393354
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 145106752
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
(4-chloro-1H-indol-3-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176610
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
(4-chloro-1H-indol-3-yl)-(3-methyloxan-4-yl)methanone
CID 114241084
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-1-carboxylic acid
CID 118073227
2-(2-chlorophenyl)-1-(4-methyl-1H-indol-3-yl)ethanone
CID 43163365
(3-chloro-4-fluorophenyl)-(4-chloro-1H-indol-3-yl)methanone
CID 82874432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one?
The IUPAC name of 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one (CID 147546384) is 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one?
The canonical SMILES for 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one is CC1CC(CCC(=O)c2c[nH]c3cccc(Cl)c23)CC(F)(F)C1.
What is the InChIKey of 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one?
The InChIKey is FPXGFCJPUPZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2NO/c1-11-7-12(9-18(20,21)8-11)5-6-16(23)13-10-22-15-4-2-3-14(19)17(13)15/h2-4,10-12,22H,5-9H2,1H3.
What are the key properties of 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one?
1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one has a molecular weight of 339.81 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indol-3-yl)-3-(3,3-difluoro-5-methylcyclohexyl)propan-1-one is sourced from PubChem (CID 147546384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).