2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid

C35H34Cl4N4O6 — CID 68749292

IUPAC2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid
SMILESCOc1ccc2[nH]cc(CCN3C(=O)CN(CCc4ccc(Cl)cc4Cl)C(=O)C3CC(=O)N(CCc3ccc(Cl)cc3Cl)CC(=O)O)c2c1
InChIInChI=1S/C35H34Cl4N4O6/c1-49-26-6-7-30-27(16-26)23(18-40-30)10-13-43-31(35(48)42(19-33(43)45)12-9-22-3-5-25(37)15-29(22)39)17-32(44)41(20-34(46)47)11-8-21-2-4-24(36)14-28(21)38/h2-7,14-16,18,31,40H,8-13,17,19-20H2,1H3,(H,46,47)
InChIKeyIHXDSDMBAOXJLW-UHFFFAOYSA-N
MW748.49 g/mol
LogP6.16
Rot. Bonds14

About 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid

2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid (PubChem CID 68749292) has the molecular formula C35H34Cl4N4O6 and a molecular weight of 748.49 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid
PubChem CID68749292
Molecular FormulaC35H34Cl4N4O6
Molecular Weight748.49 g/mol
Exact Mass746.12
IUPAC Name2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid
SMILESCOc1ccc2[nH]cc(CCN3C(=O)CN(CCc4ccc(Cl)cc4Cl)C(=O)C3CC(=O)N(CCc3ccc(Cl)cc3Cl)CC(=O)O)c2c1
InChIInChI=1S/C35H34Cl4N4O6/c1-49-26-6-7-30-27(16-26)23(18-40-30)10-13-43-31(35(48)42(19-33(43)45)12-9-22-3-5-25(37)15-29(22)39)17-32(44)41(20-34(46)47)11-8-21-2-4-24(36)14-28(21)38/h2-7,14-16,18,31,40H,8-13,17,19-20H2,1H3,(H,46,47)
InChIKeyIHXDSDMBAOXJLW-UHFFFAOYSA-N
XLogP6.16
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.49
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid (CID 68749292) is 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid is COc1ccc2[nH]cc(CCN3C(=O)CN(CCc4ccc(Cl)cc4Cl)C(=O)C3CC(=O)N(CCc3ccc(Cl)cc3Cl)CC(=O)O)c2c1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid?
The InChIKey is IHXDSDMBAOXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl4N4O6/c1-49-26-6-7-30-27(16-26)23(18-40-30)10-13-43-31(35(48)42(19-33(43)45)12-9-22-3-5-25(37)15-29(22)39)17-32(44)41(20-34(46)47)11-8-21-2-4-24(36)14-28(21)38/h2-7,14-16,18,31,40H,8-13,17,19-20H2,1H3,(H,46,47).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid?
2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid has a molecular weight of 748.49 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethyl-[2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 68749292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).