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

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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).