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

C27H25F3N2O4 — CID 87184276

IUPAC[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-22-12-18-3-1-2-4-24(18)36-22)25(19)23(13-20)26(34)31-14-17-5-7-21(8-6-17)35-16-33/h1-4,9-13,16-17,21H,5-8,14-15H2,(H,31,34)
InChIKeyKKFYUFCOAYAIRK-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.92
Rot. Bonds7

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

[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate (PubChem CID 87184276) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
PubChem CID87184276
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate
SMILESO=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-22-12-18-3-1-2-4-24(18)36-22)25(19)23(13-20)26(34)31-14-17-5-7-21(8-6-17)35-16-33/h1-4,9-13,16-17,21H,5-8,14-15H2,(H,31,34)
InChIKeyKKFYUFCOAYAIRK-UHFFFAOYSA-N
XLogP5.92
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The IUPAC name of [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate (CID 87184276) is [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate.
What is the SMILES notation for [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The canonical SMILES for [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate is O=COC1CCC(CNC(=O)c2cc(C(F)(F)F)cc3ccn(Cc4cc5ccccc5o4)c23)CC1.
What is the InChIKey of [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
The InChIKey is KKFYUFCOAYAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-22-12-18-3-1-2-4-24(18)36-22)25(19)23(13-20)26(34)31-14-17-5-7-21(8-6-17)35-16-33/h1-4,9-13,16-17,21H,5-8,14-15H2,(H,31,34).
What are the key properties of [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate?
[4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate has a molecular weight of 498.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexyl] formate is sourced from PubChem (CID 87184276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).