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

C30H31Cl2N3O3 — CID 18669072

IUPAC3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CCO)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C30H31Cl2N3O3/c1-38-28-5-3-2-4-27(28)33-14-16-34(17-15-33)29(37)13-11-24-25-20-23(32)10-12-26(25)35(18-19-36)30(24)21-6-8-22(31)9-7-21/h2-10,12,20,36H,11,13-19H2,1H3
InChIKeyGGQKWWASEAXXOF-UHFFFAOYSA-N
MW552.50 g/mol
LogP5.90
Rot. Bonds8

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

3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 18669072) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID18669072
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CCO)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C30H31Cl2N3O3/c1-38-28-5-3-2-4-27(28)33-14-16-34(17-15-33)29(37)13-11-24-25-20-23(32)10-12-26(25)35(18-19-36)30(24)21-6-8-22(31)9-7-21/h2-10,12,20,36H,11,13-19H2,1H3
InChIKeyGGQKWWASEAXXOF-UHFFFAOYSA-N
XLogP5.90
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 18669072) is 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)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)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(CCO)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GGQKWWASEAXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-38-28-5-3-2-4-27(28)33-14-16-34(17-15-33)29(37)13-11-24-25-20-23(32)10-12-26(25)35(18-19-36)30(24)21-6-8-22(31)9-7-21/h2-10,12,20,36H,11,13-19H2,1H3.
What are the key properties of 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 552.50 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-chlorophenyl)-1-(2-hydroxyethyl)indol-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18669072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).