3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

C28H27Cl2N3O2 — CID 18669087

IUPAC3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C28H27Cl2N3O2/c1-35-26-5-3-2-4-25(26)32-14-16-33(17-15-32)27(34)13-11-22-23-18-21(30)10-12-24(23)31-28(22)19-6-8-20(29)9-7-19/h2-10,12,18,31H,11,13-17H2,1H3
InChIKeyNRENMILFPDPNFE-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.43
Rot. Bonds6

About 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 18669087) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID18669087
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C28H27Cl2N3O2/c1-35-26-5-3-2-4-25(26)32-14-16-33(17-15-32)27(34)13-11-22-23-18-21(30)10-12-24(23)31-28(22)19-6-8-20(29)9-7-19/h2-10,12,18,31H,11,13-17H2,1H3
InChIKeyNRENMILFPDPNFE-UHFFFAOYSA-N
XLogP6.43
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 18669087) is 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is NRENMILFPDPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-35-26-5-3-2-4-25(26)32-14-16-33(17-15-32)27(34)13-11-22-23-18-21(30)10-12-24(23)31-28(22)19-6-8-20(29)9-7-19/h2-10,12,18,31H,11,13-17H2,1H3.
What are the key properties of 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 508.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).