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

C34H39Cl2N3O3S — CID 10258592

IUPAC[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21
InChIInChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-34(28-11-5-6-12-31(28)39)17-21-37(22-18-34)19-7-15-33(27-13-14-29(35)30(36)23-27)16-8-20-38(24-33)32(40)26-9-3-2-4-10-26/h2-6,9-14,23H,7-8,15-22,24-25H2,1H3
InChIKeyWAACBTLXCIQAPC-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.76
Rot. Bonds7

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

[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone (PubChem CID 10258592) has the molecular formula C34H39Cl2N3O3S and a molecular weight of 640.68 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
PubChem CID10258592
Molecular FormulaC34H39Cl2N3O3S
Molecular Weight640.68 g/mol
Exact Mass639.21
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21
InChIInChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-34(28-11-5-6-12-31(28)39)17-21-37(22-18-34)19-7-15-33(27-13-14-29(35)30(36)23-27)16-8-20-38(24-33)32(40)26-9-3-2-4-10-26/h2-6,9-14,23H,7-8,15-22,24-25H2,1H3
InChIKeyWAACBTLXCIQAPC-UHFFFAOYSA-N
XLogP6.76
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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
2-(4-Chlorophenyl)-1'-[3-[4-[2-(dimethylamino)ethyl]piperidine-1-carbonyl]phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 118725338
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
[5-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(3,4-dichlorophenyl)methanone
CID 44624454
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
1-benzyl-3-(3,4-dichlorophenyl)-3-[2-[1-(pyrrolidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]ethyl]piperidin-2-one
CID 11061269
1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
CID 15838826

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone (CID 10258592) is [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone is CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is WAACBTLXCIQAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N3O3S/c1-43(41,42)39-25-34(28-11-5-6-12-31(28)39)17-21-37(22-18-34)19-7-15-33(27-13-14-29(35)30(36)23-27)16-8-20-38(24-33)32(40)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 [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone?
[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 640.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 10258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).