[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C31H25ClF6N2O2 — CID 59657511

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 59657511) has the molecular formula C31H25ClF6N2O2 and a molecular weight of 606.99 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

• Compound Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
• PubChem CID: 59657511
• Molecular Formula: C31H25ClF6N2O2
• Molecular Weight: 606.99 g/mol
• Exact Mass: 606.15
• IUPAC Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
• SMILES: Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc2n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H25ClF6N2O2/c1-18-27(28(41)39-10-8-29(9-11-39)25-5-3-2-4-20(25)17-42-29)24-7-6-23(32)15-26(24)40(18)16-19-12-21(30(33,34)35)14-22(13-19)31(36,37)38/h2-7,12-15H,8-11,16-17H2,1H3
• InChIKey: IXYNJMHUPOLSAI-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.99
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 59657511) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc2n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

The InChIKey is IXYNJMHUPOLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF6N2O2/c1-18-27(28(41)39-10-8-29(9-11-39)25-5-3-2-4-20(25)17-42-29)24-7-6-23(32)15-26(24)40(18)16-19-12-21(30(33,34)35)14-22(13-19)31(36,37)38/h2-7,12-15H,8-11,16-17H2,1H3.

What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 606.99 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 59657511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).