methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate

C31H31F3N2O4 — CID 121383722

IUPACmethyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(Cc2ccc(C(F)(F)F)cc2)CC32CCOCC2)cc1
InChIInChI=1S/C31H31F3N2O4/c1-20(22-8-10-23(11-9-22)29(38)39-2)35-28(37)25-4-3-5-26-27(25)36(19-30(26)14-16-40-17-15-30)18-21-6-12-24(13-7-21)31(32,33)34/h3-13,20H,14-19H2,1-2H3,(H,35,37)/t20-/m0/s1
InChIKeySYPBCQDFEJZFEX-FQEVSTJZSA-N
MW552.59 g/mol
LogP6.05
Rot. Bonds6

About methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate (PubChem CID 121383722) has the molecular formula C31H31F3N2O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
PubChem CID121383722
Molecular FormulaC31H31F3N2O4
Molecular Weight552.59 g/mol
Exact Mass552.22
IUPAC Namemethyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(Cc2ccc(C(F)(F)F)cc2)CC32CCOCC2)cc1
InChIInChI=1S/C31H31F3N2O4/c1-20(22-8-10-23(11-9-22)29(38)39-2)35-28(37)25-4-3-5-26-27(25)36(19-30(26)14-16-40-17-15-30)18-21-6-12-24(13-7-21)31(32,33)34/h3-13,20H,14-19H2,1-2H3,(H,35,37)/t20-/m0/s1
InChIKeySYPBCQDFEJZFEX-FQEVSTJZSA-N
XLogP6.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
CID 121383721
4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 121383640
1-[(4-fluorophenyl)methyl]-N-[1-[4-(hydroxymethyl)phenyl]ethyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
CID 145094186
3-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]-1,2-dihydropyridine-6-carboxylic acid
CID 145094202
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488
methyl 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047528
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
methyl 4-[(1S)-1-(spiro[1,2-dihydroindole-3,1'-cyclopentane]-7-carbonylamino)ethyl]benzoate
CID 121383687
methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
CID 70896834

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate (CID 121383722) is methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(Cc2ccc(C(F)(F)F)cc2)CC32CCOCC2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is SYPBCQDFEJZFEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-20(22-8-10-23(11-9-22)29(38)39-2)35-28(37)25-4-3-5-26-27(25)36(19-30(26)14-16-40-17-15-30)18-21-6-12-24(13-7-21)31(32,33)34/h3-13,20H,14-19H2,1-2H3,(H,35,37)/t20-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 552.59 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 121383722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).