tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate

C29H39Cl2N3O4S — CID 15433414

IUPACtert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39Cl2N3O4S/c1-28(2,3)38-27(35)32(4)19-22(21-10-11-24(30)25(31)18-21)12-15-33-16-13-29(14-17-33)20-34(39(5,36)37)26-9-7-6-8-23(26)29/h6-11,18,22H,12-17,19-20H2,1-5H3/t22-/m1/s1
InChIKeySLSDFIHNUYJBNQ-JOCHJYFZSA-N
MW596.62 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (PubChem CID 15433414) has the molecular formula C29H39Cl2N3O4S and a molecular weight of 596.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
PubChem CID15433414
Molecular FormulaC29H39Cl2N3O4S
Molecular Weight596.62 g/mol
Exact Mass595.20
IUPAC Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H39Cl2N3O4S/c1-28(2,3)38-27(35)32(4)19-22(21-10-11-24(30)25(31)18-21)12-15-33-16-13-29(14-17-33)20-34(39(5,36)37)26-9-7-6-8-23(26)29/h6-11,18,22H,12-17,19-20H2,1-5H3/t22-/m1/s1
InChIKeySLSDFIHNUYJBNQ-JOCHJYFZSA-N
XLogP6.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (CID 15433414) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is CN(C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The InChIKey is SLSDFIHNUYJBNQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S/c1-28(2,3)38-27(35)32(4)19-22(21-10-11-24(30)25(31)18-21)12-15-33-16-13-29(14-17-33)20-34(39(5,36)37)26-9-7-6-8-23(26)29/h6-11,18,22H,12-17,19-20H2,1-5H3/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate has a molecular weight of 596.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is sourced from PubChem (CID 15433414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).