1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one

C29H29Cl2N3O — CID 18669091

IUPAC1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
InChIKeyYAKMMNSOJKYUEW-UHFFFAOYSA-N
MW506.48 g/mol
LogP6.43
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one (PubChem CID 18669091) has the molecular formula C29H29Cl2N3O and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
PubChem CID18669091
Molecular FormulaC29H29Cl2N3O
Molecular Weight506.48 g/mol
Exact Mass505.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3
InChIKeyYAKMMNSOJKYUEW-UHFFFAOYSA-N
XLogP6.43
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]-1-piperazin-1-ylpropan-1-one
CID 18669066
(4-benzylpiperazin-1-yl)-(5-chloro-1,3-dimethylindol-2-yl)methanone
CID 16646083
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-7-chloro-1-methylquinolin-2-one
CID 20856540
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one (CID 18669091) is 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The InChIKey is YAKMMNSOJKYUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one has a molecular weight of 506.48 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one is sourced from PubChem (CID 18669091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).