1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea

C31H36Cl2N4O3S — CID 44536656

IUPAC1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O3S/c1-22(23-8-4-3-5-9-23)34-30(38)35-28(24-12-13-26(32)27(33)20-24)14-17-36-18-15-31(16-19-36)21-37(41(2,39)40)29-11-7-6-10-25(29)31/h3-13,20,22,28H,14-19,21H2,1-2H3,(H2,34,35,38)/t22-,28?/m1/s1
InChIKeyNDYVWXJQHKOLHR-WZOMIXFGSA-N
MW615.63 g/mol
LogP6.30
Rot. Bonds8

About 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea

1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 44536656) has the molecular formula C31H36Cl2N4O3S and a molecular weight of 615.63 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID44536656
Molecular FormulaC31H36Cl2N4O3S
Molecular Weight615.63 g/mol
Exact Mass614.19
IUPAC Name1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C31H36Cl2N4O3S/c1-22(23-8-4-3-5-9-23)34-30(38)35-28(24-12-13-26(32)27(33)20-24)14-17-36-18-15-31(16-19-36)21-37(41(2,39)40)29-11-7-6-10-25(29)31/h3-13,20,22,28H,14-19,21H2,1-2H3,(H2,34,35,38)/t22-,28?/m1/s1
InChIKeyNDYVWXJQHKOLHR-WZOMIXFGSA-N
XLogP6.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea (CID 44536656) is 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)NC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is NDYVWXJQHKOLHR-WZOMIXFGSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3S/c1-22(23-8-4-3-5-9-23)34-30(38)35-28(24-12-13-26(32)27(33)20-24)14-17-36-18-15-31(16-19-36)21-37(41(2,39)40)29-11-7-6-10-25(29)31/h3-13,20,22,28H,14-19,21H2,1-2H3,(H2,34,35,38)/t22-,28?/m1/s1.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea?
1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 615.63 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 44536656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).