3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one

C31H31F3N2O4 — CID 171683529

IUPAC3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(C(=O)CCc2ccc(F)c(F)c2)c2ccc(F)cc23)cc(OC)c1C
InChIInChI=1S/C31H31F3N2O4/c1-19-27(39-2)15-21(16-28(19)40-3)30(38)35-12-10-31(11-13-35)18-36(26-8-6-22(32)17-23(26)31)29(37)9-5-20-4-7-24(33)25(34)14-20/h4,6-8,14-17H,5,9-13,18H2,1-3H3
InChIKeyLUKMLTSGRSBGFA-UHFFFAOYSA-N
MW552.59 g/mol
LogP5.58
Rot. Bonds6

About 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one (PubChem CID 171683529) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one
PubChem CID171683529
Molecular FormulaC31H31F3N2O4
Molecular Weight552.59 g/mol
Exact Mass552.22
IUPAC Name3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CN(C(=O)CCc2ccc(F)c(F)c2)c2ccc(F)cc23)cc(OC)c1C
InChIInChI=1S/C31H31F3N2O4/c1-19-27(39-2)15-21(16-28(19)40-3)30(38)35-12-10-31(11-13-35)18-36(26-8-6-22(32)17-23(26)31)29(37)9-5-20-4-7-24(33)25(34)14-20/h4,6-8,14-17H,5,9-13,18H2,1-3H3
InChIKeyLUKMLTSGRSBGFA-UHFFFAOYSA-N
XLogP5.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4,6-dichloropyridine-2-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(3,4-dimethoxyphenyl)methanone
CID 171698730
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 86923254
5-fluorospiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylic acid
CID 149159822
(3,5-dichlorophenyl)-(5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23989391
[1-(2-chloro-5-methylsulfonylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-(4-ethylphenyl)methanone
CID 171678394
methyl 4-[[1-(2-chloropyridine-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23855468
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methoxyphenyl)methanone
CID 11246409
ethyl 4-[5-fluoro-1-(4-methoxybenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 11518875
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
CID 171684331
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256889
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171684810

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one (CID 171683529) is 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one is COc1cc(C(=O)N2CCC3(CC2)CN(C(=O)CCc2ccc(F)c(F)c2)c2ccc(F)cc23)cc(OC)c1C.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one?
The InChIKey is LUKMLTSGRSBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-19-27(39-2)15-21(16-28(19)40-3)30(38)35-12-10-31(11-13-35)18-36(26-8-6-22(32)17-23(26)31)29(37)9-5-20-4-7-24(33)25(34)14-20/h4,6-8,14-17H,5,9-13,18H2,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one has a molecular weight of 552.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[1'-(3,5-dimethoxy-4-methylbenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-1-one is sourced from PubChem (CID 171683529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).