(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone

C31H31F3N2O4 — CID 171684810

IUPAC(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)c2C)c2ccc(C)cc23)cc1OC
InChIInChI=1S/C31H31F3N2O4/c1-19-8-10-25-24(16-19)30(18-36(25)29(38)22-6-5-7-23(20(22)2)31(32,33)34)12-14-35(15-13-30)28(37)21-9-11-26(39-3)27(17-21)40-4/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyYXNFZLUZSULWLJ-UHFFFAOYSA-N
MW552.59 g/mol
LogP6.17
Rot. Bonds4

About (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone

(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone (PubChem CID 171684810) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
PubChem CID171684810
Molecular FormulaC31H31F3N2O4
Molecular Weight552.59 g/mol
Exact Mass552.22
IUPAC Name(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)c2C)c2ccc(C)cc23)cc1OC
InChIInChI=1S/C31H31F3N2O4/c1-19-8-10-25-24(16-19)30(18-36(25)29(38)22-6-5-7-23(20(22)2)31(32,33)34)12-14-35(15-13-30)28(37)21-9-11-26(39-3)27(17-21)40-4/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyYXNFZLUZSULWLJ-UHFFFAOYSA-N
XLogP6.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 56.17
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
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[5-fluoro-1'-(3-fluoro-2-nitrobenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(3-fluoro-2-methylphenyl)methanone
CID 171684331
[5-methyl-1'-(1-pyridin-3-ylpyrazole-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-phenoxyphenyl)methanone
CID 171684023
[1-(2-methoxy-6-methylpyridine-3-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 171685647
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
methyl 3-methyl-4-[1-[6-(trifluoromethyl)pyridine-2-carbonyl]spiro[2H-indole-3,4'-piperidine]-1'-carbonyl]benzoate
CID 171684918
(5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155836861
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
methyl 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(trifluoromethyl)benzoate
CID 15429055
(2,4-dichloro-3-methylphenyl)-[1-[5-(fluoromethoxy)pyrazine-2-carbonyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]methanone
CID 171683955
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone (CID 171684810) is (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone is COc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)c2cccc(C(F)(F)F)c2C)c2ccc(C)cc23)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is YXNFZLUZSULWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-19-8-10-25-24(16-19)30(18-36(25)29(38)22-6-5-7-23(20(22)2)31(32,33)34)12-14-35(15-13-30)28(37)21-9-11-26(39-3)27(17-21)40-4/h5-11,16-17H,12-15,18H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone?
(3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 552.59 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[5-methyl-1-[2-methyl-3-(trifluoromethyl)benzoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 171684810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).