2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate

C21H18Cl2N4O4S2 — CID 73427206

IUPAC2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate
SMILESO=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H18Cl2N4O4S2/c22-16-3-1-13(12-17(16)23)24-5-7-25(8-6-24)21(32)33-10-9-26-18-4-2-14(27(30)31)11-15(18)19(28)20(26)29/h1-4,11-12H,5-10H2
InChIKeyRHFIWHOCSGMWDS-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.27
Rot. Bonds5

About 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate

2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate (PubChem CID 73427206) has the molecular formula C21H18Cl2N4O4S2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate
PubChem CID73427206
Molecular FormulaC21H18Cl2N4O4S2
Molecular Weight525.44 g/mol
Exact Mass524.01
IUPAC Name2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate
SMILESO=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H18Cl2N4O4S2/c22-16-3-1-13(12-17(16)23)24-5-7-25(8-6-24)21(32)33-10-9-26-18-4-2-14(27(30)31)11-15(18)19(28)20(26)29/h1-4,11-12H,5-10H2
InChIKeyRHFIWHOCSGMWDS-UHFFFAOYSA-N
XLogP4.27
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate?
The IUPAC name of 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate (CID 73427206) is 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate.
What is the SMILES notation for 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate?
The canonical SMILES for 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate is O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate?
The InChIKey is RHFIWHOCSGMWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4S2/c22-16-3-1-13(12-17(16)23)24-5-7-25(8-6-24)21(32)33-10-9-26-18-4-2-14(27(30)31)11-15(18)19(28)20(26)29/h1-4,11-12H,5-10H2.
What are the key properties of 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate?
2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate has a molecular weight of 525.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate is sourced from PubChem (CID 73427206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).