methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate

C29H25F3N2O3 — CID 162564158

About methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate (PubChem CID 162564158) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate
• PubChem CID: 162564158
• Molecular Formula: C29H25F3N2O3
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate
• SMILES: COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2CC2c3cccc(OCC(F)(F)F)c32)c1
• InChI: InChI=1S/C29H25F3N2O3/c1-36-28(35)22-14-18(17-5-6-17)7-9-24(22)33-20-8-10-25-19(13-20)11-12-34(25)15-23-21-3-2-4-26(27(21)23)37-16-29(30,31)32/h2-4,7-14,17,23,33H,5-6,15-16H2,1H3
• InChIKey: LYKXANPOEVWIHL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate?

The IUPAC name of methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate (CID 162564158) is methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate.

What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate?

The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2CC2c3cccc(OCC(F)(F)F)c32)c1.

What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate?

The InChIKey is LYKXANPOEVWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-36-28(35)22-14-18(17-5-6-17)7-9-24(22)33-20-8-10-25-19(13-20)11-12-34(25)15-23-21-3-2-4-26(27(21)23)37-16-29(30,31)32/h2-4,7-14,17,23,33H,5-6,15-16H2,1H3.

What are the key properties of methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate?

methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate has a molecular weight of 506.52 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate is sourced from PubChem (CID 162564158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).