1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one

C34H39Cl2N3O3S — CID 15838826

IUPAC1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
SMILESCS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(Cc4ccccc4)C3=O)CC2)c2ccccc21
InChIInChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-33(28-11-5-6-12-31(28)39)17-21-37(22-18-33)19-7-15-34(27-13-14-29(35)30(36)23-27)16-8-20-38(32(34)40)24-26-9-3-2-4-10-26/h2-6,9-14,23H,7-8,15-22,24-25H2,1H3
InChIKeyYIMMSWFJAZIMSD-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.65
Rot. Bonds8

About 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one

1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one (PubChem CID 15838826) has the molecular formula C34H39Cl2N3O3S and a molecular weight of 640.68 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
PubChem CID15838826
Molecular FormulaC34H39Cl2N3O3S
Molecular Weight640.68 g/mol
Exact Mass639.21
IUPAC Name1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
SMILESCS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(Cc4ccccc4)C3=O)CC2)c2ccccc21
InChIInChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-33(28-11-5-6-12-31(28)39)17-21-37(22-18-33)19-7-15-34(27-13-14-29(35)30(36)23-27)16-8-20-38(32(34)40)24-26-9-3-2-4-10-26/h2-6,9-14,23H,7-8,15-22,24-25H2,1H3
InChIKeyYIMMSWFJAZIMSD-UHFFFAOYSA-N
XLogP6.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10258592
1-benzyl-5-(3,4-dichlorophenyl)-5-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
CID 9852376
2-(benzylamino)-5-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)pentan-1-one
CID 44297434
2-(benzylamino)-3-[(3,4-dichlorophenyl)methyl-methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297602
2-(benzylamino)-3-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297648
2-(benzylamino)-4-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 44297724
(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide
CID 44536652
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 19366956
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 19367034
1'-[(3,4-dichlorophenyl)methyl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]
CID 172433552
1'-[(4-chlorobenzyl)sulfonyl]-1-ethylspiro[indole-3,4'-piperidin]-2(1{H})-one
CID 91904612
N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 44213446

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one?
The IUPAC name of 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one (CID 15838826) is 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one is CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(Cc4ccccc4)C3=O)CC2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one?
The InChIKey is YIMMSWFJAZIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-33(28-11-5-6-12-31(28)39)17-21-37(22-18-33)19-7-15-34(27-13-14-29(35)30(36)23-27)16-8-20-38(32(34)40)24-26-9-3-2-4-10-26/h2-6,9-14,23H,7-8,15-22,24-25H2,1H3.
What are the key properties of 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one?
1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one has a molecular weight of 640.68 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one is sourced from PubChem (CID 15838826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).