1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one

C29H27Cl2N3O2 — CID 18669080

IUPAC1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc21
InChIInChI=1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3
InChIKeyPHEANDAKVLVTIQ-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.96
Rot. Bonds6

About 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one

1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one (PubChem CID 18669080) has the molecular formula C29H27Cl2N3O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one
PubChem CID18669080
Molecular FormulaC29H27Cl2N3O2
Molecular Weight520.46 g/mol
Exact Mass519.15
IUPAC Name1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc21
InChIInChI=1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3
InChIKeyPHEANDAKVLVTIQ-UHFFFAOYSA-N
XLogP5.96
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one (CID 18669080) is 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc21.
What is the InChIKey of 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one?
The InChIKey is PHEANDAKVLVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3.
What are the key properties of 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one?
1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one has a molecular weight of 520.46 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 18669080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).