methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C28H27F3N2O4 — CID 58306668

IUPACmethyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C28H27F3N2O4/c1-36-27(35)18-8-6-17(7-9-18)15-32-26(34)23-14-21(28(29,30)31)12-20-10-11-33(25(20)23)16-22-13-19-4-2-3-5-24(19)37-22/h2-5,10-14,17-18H,6-9,15-16H2,1H3,(H,32,34)
InChIKeyVCCBRNOQZJTGLG-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.16
Rot. Bonds6

About methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306668) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306668
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namemethyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C28H27F3N2O4/c1-36-27(35)18-8-6-17(7-9-18)15-32-26(34)23-14-21(28(29,30)31)12-20-10-11-33(25(20)23)16-22-13-19-4-2-3-5-24(19)37-22/h2-5,10-14,17-18H,6-9,15-16H2,1H3,(H,32,34)
InChIKeyVCCBRNOQZJTGLG-UHFFFAOYSA-N
XLogP6.16
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306668) is methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1.
What is the InChIKey of methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is VCCBRNOQZJTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-36-27(35)18-8-6-17(7-9-18)15-32-26(34)23-14-21(28(29,30)31)12-20-10-11-33(25(20)23)16-22-13-19-4-2-3-5-24(19)37-22/h2-5,10-14,17-18H,6-9,15-16H2,1H3,(H,32,34).
What are the key properties of methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 6.16, 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-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).