1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione

C32H33Cl2N3O4S — CID 158719350

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione
SMILESCOc1ccc2[nH]cc(CCCC(=O)CC3C(=O)N(CCc4ccc(Cl)cc4Cl)CC(=O)N3CCc3cccs3)c2c1
InChIInChI=1S/C32H33Cl2N3O4S/c1-41-25-9-10-29-27(18-25)22(19-35-29)4-2-5-24(38)17-30-32(40)36(13-11-21-7-8-23(33)16-28(21)34)20-31(39)37(30)14-12-26-6-3-15-42-26/h3,6-10,15-16,18-19,30,35H,2,4-5,11-14,17,20H2,1H3
InChIKeyAPNZXXTYEMQJNK-UHFFFAOYSA-N
MW626.61 g/mol
LogP6.35
Rot. Bonds13

About 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione

1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione (PubChem CID 158719350) has the molecular formula C32H33Cl2N3O4S and a molecular weight of 626.61 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione
PubChem CID158719350
Molecular FormulaC32H33Cl2N3O4S
Molecular Weight626.61 g/mol
Exact Mass625.16
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione
SMILESCOc1ccc2[nH]cc(CCCC(=O)CC3C(=O)N(CCc4ccc(Cl)cc4Cl)CC(=O)N3CCc3cccs3)c2c1
InChIInChI=1S/C32H33Cl2N3O4S/c1-41-25-9-10-29-27(18-25)22(19-35-29)4-2-5-24(38)17-30-32(40)36(13-11-21-7-8-23(33)16-28(21)34)20-31(39)37(30)14-12-26-6-3-15-42-26/h3,6-10,15-16,18-19,30,35H,2,4-5,11-14,17,20H2,1H3
InChIKeyAPNZXXTYEMQJNK-UHFFFAOYSA-N
XLogP6.35
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione (CID 158719350) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione is COc1ccc2[nH]cc(CCCC(=O)CC3C(=O)N(CCc4ccc(Cl)cc4Cl)CC(=O)N3CCc3cccs3)c2c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione?
The InChIKey is APNZXXTYEMQJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N3O4S/c1-41-25-9-10-29-27(18-25)22(19-35-29)4-2-5-24(38)17-30-32(40)36(13-11-21-7-8-23(33)16-28(21)34)20-31(39)37(30)14-12-26-6-3-15-42-26/h3,6-10,15-16,18-19,30,35H,2,4-5,11-14,17,20H2,1H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione?
1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione has a molecular weight of 626.61 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[5-(5-methoxy-1H-indol-3-yl)-2-oxopentyl]-4-(2-thiophen-2-ylethyl)piperazine-2,5-dione is sourced from PubChem (CID 158719350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).