(2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine

C24H30Cl3N3O2S — CID 18392729

About (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine

(2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine (PubChem CID 18392729) has the molecular formula C24H30Cl3N3O2S and a molecular weight of 530.95 g/mol. Its IUPAC name is (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
• PubChem CID: 18392729
• Molecular Formula: C24H30Cl3N3O2S
• Molecular Weight: 530.95 g/mol
• Exact Mass: 529.11
• IUPAC Name: (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
• SMILES: CNC[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H30Cl3N3O2S/c1-28-15-18(17-3-5-21(26)22(27)13-17)7-10-29-11-8-24(9-12-29)16-30(33(2,31)32)23-6-4-19(25)14-20(23)24/h3-6,13-14,18,28H,7-12,15-16H2,1-2H3/t18-/m1/s1
• InChIKey: MRIIEZJFTKKMQW-GOSISDBHSA-N
• XLogP: 5.15
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine?

The IUPAC name of (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine (CID 18392729) is (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine.

What is the SMILES notation for (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine?

The canonical SMILES for (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine is CNC[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine?

The InChIKey is MRIIEZJFTKKMQW-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30Cl3N3O2S/c1-28-15-18(17-3-5-21(26)22(27)13-17)7-10-29-11-8-24(9-12-29)16-30(33(2,31)32)23-6-4-19(25)14-20(23)24/h3-6,13-14,18,28H,7-12,15-16H2,1-2H3/t18-/m1/s1.

What are the key properties of (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine?

(2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine has a molecular weight of 530.95 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(5-chloro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 18392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).