ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate

C35H43Cl2N5O6 — CID 68750059

IUPACethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1
InChIInChI=1S/C35H43Cl2N5O6/c1-2-48-34(45)24-40(15-12-26-22-38-29-7-4-3-6-28(26)29)32(43)21-30-35(46)42(31(37)20-25-8-10-27(36)11-9-25)23-33(44)41(30)14-5-13-39-16-18-47-19-17-39/h3-4,6-11,22,30-31,38H,2,5,12-21,23-24H2,1H3
InChIKeyIPNYUDMYWPMKPS-UHFFFAOYSA-N
MW700.66 g/mol
LogP3.71
Rot. Bonds15

About ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate

ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 68750059) has the molecular formula C35H43Cl2N5O6 and a molecular weight of 700.66 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
PubChem CID68750059
Molecular FormulaC35H43Cl2N5O6
Molecular Weight700.66 g/mol
Exact Mass699.26
IUPAC Nameethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1
InChIInChI=1S/C35H43Cl2N5O6/c1-2-48-34(45)24-40(15-12-26-22-38-29-7-4-3-6-28(26)29)32(43)21-30-35(46)42(31(37)20-25-8-10-27(36)11-9-25)23-33(44)41(30)14-5-13-39-16-18-47-19-17-39/h3-4,6-11,22,30-31,38H,2,5,12-21,23-24H2,1H3
InChIKeyIPNYUDMYWPMKPS-UHFFFAOYSA-N
XLogP3.71
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate (CID 68750059) is ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is CCOC(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CC1C(=O)N(C(Cl)Cc2ccc(Cl)cc2)CC(=O)N1CCCN1CCOCC1.
What is the InChIKey of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
The InChIKey is IPNYUDMYWPMKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N5O6/c1-2-48-34(45)24-40(15-12-26-22-38-29-7-4-3-6-28(26)29)32(43)21-30-35(46)42(31(37)20-25-8-10-27(36)11-9-25)23-33(44)41(30)14-5-13-39-16-18-47-19-17-39/h3-4,6-11,22,30-31,38H,2,5,12-21,23-24H2,1H3.
What are the key properties of ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate?
ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 700.66 g/mol, XLogP of 3.71, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]-1-(3-morpholin-4-ylpropyl)-3,6-dioxopiperazin-2-yl]acetyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 68750059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).