methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate

C28H23F3N2O3 — CID 51051182

IUPACmethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C28H23F3N2O3/c1-36-26(35)20-7-11-21(12-8-20)27(14-15-27)32-25(34)23-4-2-3-19-13-16-33(24(19)23)17-18-5-9-22(10-6-18)28(29,30)31/h2-13,16H,14-15,17H2,1H3,(H,32,34)
InChIKeyUGUSSMIVNVOEAF-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.91
Rot. Bonds6

About methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 51051182) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate
PubChem CID51051182
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Namemethyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C28H23F3N2O3/c1-36-26(35)20-7-11-21(12-8-20)27(14-15-27)32-25(34)23-4-2-3-19-13-16-33(24(19)23)17-18-5-9-22(10-6-18)28(29,30)31/h2-13,16H,14-15,17H2,1H3,(H,32,34)
InChIKeyUGUSSMIVNVOEAF-UHFFFAOYSA-N
XLogP5.91
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate (CID 51051182) is methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is UGUSSMIVNVOEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c1-36-26(35)20-7-11-21(12-8-20)27(14-15-27)32-25(34)23-4-2-3-19-13-16-33(24(19)23)17-18-5-9-22(10-6-18)28(29,30)31/h2-13,16H,14-15,17H2,1H3,(H,32,34).
What are the key properties of methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 492.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 51051182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).