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

C31H29F3N2O4 — CID 121383640

IUPAC4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C31H29F3N2O4/c32-31(33,34)23-8-4-20(5-9-23)18-36-19-29(14-16-40-17-15-29)25-3-1-2-24(26(25)36)27(37)35-30(12-13-30)22-10-6-21(7-11-22)28(38)39/h1-11H,12-19H2,(H,35,37)(H,38,39)
InChIKeyQHFWOGCFIWIFAR-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.89
Rot. Bonds6

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

4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 121383640) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID121383640
Molecular FormulaC31H29F3N2O4
Molecular Weight550.58 g/mol
Exact Mass550.21
IUPAC Name4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESO=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1
InChIInChI=1S/C31H29F3N2O4/c32-31(33,34)23-8-4-20(5-9-23)18-36-19-29(14-16-40-17-15-29)25-3-1-2-24(26(25)36)27(37)35-30(12-13-30)22-10-6-21(7-11-22)28(38)39/h1-11H,12-19H2,(H,35,37)(H,38,39)
InChIKeyQHFWOGCFIWIFAR-UHFFFAOYSA-N
XLogP5.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid 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
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
4-[1-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 58297676
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
N-[1-(4-acetylphenyl)cyclopropyl]-1-[(2,4-difluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxamide
CID 145094115
ethyl 4-[1-[[1-(pyridin-3-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]cyclopropyl]benzoate
CID 121383712
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
4-[1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
CID 57396195
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 25003432
4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
1-[1-[(3-fluorophenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-7-yl]ethanone;4-(1-methylcyclopropyl)benzoic acid
CID 145094140
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 121383640) is 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cccc4c3N(Cc3ccc(C(F)(F)F)cc3)CC43CCOCC3)CC2)cc1.
What is the InChIKey of 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is QHFWOGCFIWIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c32-31(33,34)23-8-4-20(5-9-23)18-36-19-29(14-16-40-17-15-29)25-3-1-2-24(26(25)36)27(37)35-30(12-13-30)22-10-6-21(7-11-22)28(38)39/h1-11H,12-19H2,(H,35,37)(H,38,39).
What are the key properties of 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 550.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 121383640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).