methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate

C29H26F4N2O3 — CID 121383536

About methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate (PubChem CID 121383536) has the molecular formula C29H26F4N2O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 121383536
• Molecular Formula: C29H26F4N2O3
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.19
• IUPAC Name: methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2cc(F)cc3c2N(Cc2ccc(C(F)(F)F)cc2)CC32CC2)cc1
• InChI: InChI=1S/C29H26F4N2O3/c1-17(19-5-7-20(8-6-19)27(37)38-2)34-26(36)23-13-22(30)14-24-25(23)35(16-28(24)11-12-28)15-18-3-9-21(10-4-18)29(31,32)33/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,34,36)/t17-/m0/s1
• InChIKey: VOXBBRFFPSMYHM-KRWDZBQOSA-N
• XLogP: 6.17
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate (CID 121383536) is methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cc(F)cc3c2N(Cc2ccc(C(F)(F)F)cc2)CC32CC2)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is VOXBBRFFPSMYHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H26F4N2O3/c1-17(19-5-7-20(8-6-19)27(37)38-2)34-26(36)23-13-22(30)14-24-25(23)35(16-28(24)11-12-28)15-18-3-9-21(10-4-18)29(31,32)33/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,34,36)/t17-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 526.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopropane]-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 121383536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).