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

C32H31F3N2O4 — CID 121383721

IUPACmethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38)
InChIKeyLGNZEPXXOYTATK-UHFFFAOYSA-N
MW564.60 g/mol
LogP5.98
Rot. Bonds6

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

methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 121383721) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
PubChem CID121383721
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Namemethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38)
InChIKeyLGNZEPXXOYTATK-UHFFFAOYSA-N
XLogP5.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 121383640
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate
CID 121383712
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]cyclopropyl]benzoate
CID 129047494
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
CID 145094115
methyl 4-[1-[[(2R)-2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
CID 71204695
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-[[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[4.1.0]heptane-4-carbonyl]amino]cyclopropyl]benzoate
CID 71186489
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-[1-[[(2R)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoate
CID 71204702
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate (CID 121383721) is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is LGNZEPXXOYTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-40-29(39)22-7-11-23(12-8-22)31(13-14-31)36-28(38)25-3-2-4-26-27(25)37(20-30(26)15-17-41-18-16-30)19-21-5-9-24(10-6-21)32(33,34)35/h2-12H,13-20H2,1H3,(H,36,38).
What are the key properties of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 564.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 121383721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).