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

C27H25F3N2O4 — CID 44516923

IUPAC4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4o3)c12
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-21-12-18-3-1-2-4-23(18)36-21)24(19)22(13-20)25(33)31-14-16-5-7-17(8-6-16)26(34)35/h1-4,9-13,16-17H,5-8,14-15H2,(H,31,33)(H,34,35)
InChIKeyDDFIPDBCGPBDNJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.08
Rot. Bonds6

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

4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 44516923) 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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID44516923
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4o3)c12
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-21-12-18-3-1-2-4-23(18)36-21)24(19)22(13-20)25(33)31-14-16-5-7-17(8-6-16)26(34)35/h1-4,9-13,16-17H,5-8,14-15H2,(H,31,33)(H,34,35)
InChIKeyDDFIPDBCGPBDNJ-UHFFFAOYSA-N
XLogP6.08
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 44516923) is 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4o3)c12.
What is the InChIKey of 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DDFIPDBCGPBDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)20-11-19-9-10-32(15-21-12-18-3-1-2-4-23(18)36-21)24(19)22(13-20)25(33)31-14-16-5-7-17(8-6-16)26(34)35/h1-4,9-13,16-17H,5-8,14-15H2,(H,31,33)(H,34,35).
What are the key properties of 4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-(1-benzofuran-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 498.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44516923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).