1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone

C35H39Cl2N3O2 — CID 57131219

IUPAC1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
SMILESCCC(N1CCC2(CC1)CN(C(C)=O)c1ccccc12)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C35H39Cl2N3O2/c1-3-32(38-20-17-34(18-21-38)23-40(25(2)41)31-13-8-7-12-28(31)34)35(27-14-15-29(36)30(37)22-27)16-9-19-39(24-35)33(42)26-10-5-4-6-11-26/h4-8,10-15,22,32H,3,9,16-21,23-24H2,1-2H3
InChIKeyUNWCOZVYHBGQBI-UHFFFAOYSA-N
MW604.62 g/mol
LogP7.35
Rot. Bonds5

About 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone

1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone (PubChem CID 57131219) has the molecular formula C35H39Cl2N3O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone.

Molecular Properties

Compound Name1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
PubChem CID57131219
Molecular FormulaC35H39Cl2N3O2
Molecular Weight604.62 g/mol
Exact Mass603.24
IUPAC Name1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
SMILESCCC(N1CCC2(CC1)CN(C(C)=O)c1ccccc12)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C35H39Cl2N3O2/c1-3-32(38-20-17-34(18-21-38)23-40(25(2)41)31-13-8-7-12-28(31)34)35(27-14-15-29(36)30(37)22-27)16-9-19-39(24-35)33(42)26-10-5-4-6-11-26/h4-8,10-15,22,32H,3,9,16-21,23-24H2,1-2H3
InChIKeyUNWCOZVYHBGQBI-UHFFFAOYSA-N
XLogP7.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 67634629
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
cis-(1S,2R)-2-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]-1-(3,4-dichlorophenyl)-N-methyl-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 11527187
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209
phenyl(spiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
CID 166223400
(2-chlorophenyl)-[1'-(2-hydroxypropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 11749455
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
2-(spiro[2H-indole-3,1'-cyclopentane]-1-carbonyl)pyridine-4-carboxylic acid
CID 122055995

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?
The IUPAC name of 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone (CID 57131219) is 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone.
What is the SMILES notation for 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?
The canonical SMILES for 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone is CCC(N1CCC2(CC1)CN(C(C)=O)c1ccccc12)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?
The InChIKey is UNWCOZVYHBGQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O2/c1-3-32(38-20-17-34(18-21-38)23-40(25(2)41)31-13-8-7-12-28(31)34)35(27-14-15-29(36)30(37)22-27)16-9-19-39(24-35)33(42)26-10-5-4-6-11-26/h4-8,10-15,22,32H,3,9,16-21,23-24H2,1-2H3.
What are the key properties of 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone?
1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone has a molecular weight of 604.62 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[1-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]ethanone is sourced from PubChem (CID 57131219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).