1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone

C36H37Cl2F2N3O — CID 18392724

About 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone

1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone (PubChem CID 18392724) has the molecular formula C36H37Cl2F2N3O and a molecular weight of 636.61 g/mol. Its IUPAC name is 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
• PubChem CID: 18392724
• Molecular Formula: C36H37Cl2F2N3O
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.23
• IUPAC Name: 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
• SMILES: CC(=O)N1CC2(CCN(CC[C@H](CN(C)Cc3ccc(F)c4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C36H37Cl2F2N3O/c1-24(44)43-23-36(31-20-28(39)9-12-35(31)43)14-17-42(18-15-36)16-13-26(25-7-10-32(37)33(38)19-25)21-41(2)22-27-8-11-34(40)30-6-4-3-5-29(27)30/h3-12,19-20,26H,13-18,21-23H2,1-2H3/t26-/m1/s1
• InChIKey: IQFWAZKBZTWCCS-AREMUKBSSA-N
• XLogP: 8.43
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?

The IUPAC name of 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone (CID 18392724) is 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone.

What is the SMILES notation for 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?

The canonical SMILES for 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone is CC(=O)N1CC2(CCN(CC[C@H](CN(C)Cc3ccc(F)c4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.

What is the InChIKey of 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?

The InChIKey is IQFWAZKBZTWCCS-AREMUKBSSA-N. The full InChI is InChI=1S/C36H37Cl2F2N3O/c1-24(44)43-23-36(31-20-28(39)9-12-35(31)43)14-17-42(18-15-36)16-13-26(25-7-10-32(37)33(38)19-25)21-41(2)22-27-8-11-34(40)30-6-4-3-5-29(27)30/h3-12,19-20,26H,13-18,21-23H2,1-2H3/t26-/m1/s1.

What are the key properties of 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?

1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone has a molecular weight of 636.61 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[(3S)-3-(3,4-dichlorophenyl)-4-[(4-fluoronaphthalen-1-yl)methyl-methylamino]butyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone is sourced from PubChem (CID 18392724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).