benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C30H29F3N2O4 — CID 156771415

IUPACbenzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)C(Cc3ccccc3)C1)CN2C(=O)C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c1-38-24-12-13-26-25(17-24)29(20-35(26)27(36)30(31,32)33)14-15-34(23(18-29)16-21-8-4-2-5-9-21)28(37)39-19-22-10-6-3-7-11-22/h2-13,17,23H,14-16,18-20H2,1H3
InChIKeyLSPHYLZTKFQQJW-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.89
Rot. Bonds5

About benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate

benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 156771415) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID156771415
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Namebenzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)C(Cc3ccccc3)C1)CN2C(=O)C(F)(F)F
InChIInChI=1S/C30H29F3N2O4/c1-38-24-12-13-26-25(17-24)29(20-35(26)27(36)30(31,32)33)14-15-34(23(18-29)16-21-8-4-2-5-9-21)28(37)39-19-22-10-6-3-7-11-22/h2-13,17,23H,14-16,18-20H2,1H3
InChIKeyLSPHYLZTKFQQJW-UHFFFAOYSA-N
XLogP5.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 118639806
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
1-(1'-cyclopropyl-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2-(4-methoxyphenyl)ethanone
CID 23822619
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
ethyl 4-[1-acetyl-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433542

Frequently Asked Questions

What is the IUPAC name of benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 156771415) is benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is COc1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)C(Cc3ccccc3)C1)CN2C(=O)C(F)(F)F.
What is the InChIKey of benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is LSPHYLZTKFQQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-38-24-12-13-26-25(17-24)29(20-35(26)27(36)30(31,32)33)14-15-34(23(18-29)16-21-8-4-2-5-9-21)28(37)39-19-22-10-6-3-7-11-22/h2-13,17,23H,14-16,18-20H2,1H3.
What are the key properties of benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2'-benzyl-5-methoxy-1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 156771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).