[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone

C29H28ClFN2O4S — CID 171678394

IUPAC[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H28ClFN2O4S/c1-3-19-4-6-20(7-5-19)27(34)32-14-12-29(13-15-32)18-33(26-11-8-21(31)16-24(26)29)28(35)23-17-22(38(2,36)37)9-10-25(23)30/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyOBGRGUMVKTWHHI-UHFFFAOYSA-N
MW555.07 g/mol
LogP5.28
Rot. Bonds4

About [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone

[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone (PubChem CID 171678394) has the molecular formula C29H28ClFN2O4S and a molecular weight of 555.07 g/mol. Its IUPAC name is [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
PubChem CID171678394
Molecular FormulaC29H28ClFN2O4S
Molecular Weight555.07 g/mol
Exact Mass554.14
IUPAC Name[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H28ClFN2O4S/c1-3-19-4-6-20(7-5-19)27(34)32-14-12-29(13-15-32)18-33(26-11-8-21(31)16-24(26)29)28(35)23-17-22(38(2,36)37)9-10-25(23)30/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyOBGRGUMVKTWHHI-UHFFFAOYSA-N
XLogP5.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
CID 171683646
[1-(2,6-dichloropyridine-3-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 171683969
5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 167851258
(3,5-dichlorophenyl)-(5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23989391
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
CID 171684331
(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23855583
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
CID 143399570
4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23962082
[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone (CID 171678394) is [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccc(F)cc23)cc1.
What is the InChIKey of [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone?
The InChIKey is OBGRGUMVKTWHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O4S/c1-3-19-4-6-20(7-5-19)27(34)32-14-12-29(13-15-32)18-33(26-11-8-21(31)16-24(26)29)28(35)23-17-22(38(2,36)37)9-10-25(23)30/h4-11,16-17H,3,12-15,18H2,1-2H3.
What are the key properties of [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone?
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone has a molecular weight of 555.07 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 171678394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).