dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate

C18H28Cl2N3O6PS2 — CID 91214047

IUPACdichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(S(=O)(=O)N2CCNCC2)c2ccccc2n1S(=O)(=O)P.ClCCl
InChIInChI=1S/C15H20N3O6PS2.C2H6.CH2Cl2/c1-2-24-15(19)13-14(26(20,21)17-9-7-16-8-10-17)11-5-3-4-6-12(11)18(13)27(22,23)25;1-2;2-1-3/h3-6,16H,2,7-10,25H2,1H3;1-2H3;1H2
InChIKeyHEUHSSGARXYSJO-UHFFFAOYSA-N
MW548.45 g/mol
LogP2.83
Rot. Bonds5

About dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate

dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate (PubChem CID 91214047) has the molecular formula C18H28Cl2N3O6PS2 and a molecular weight of 548.45 g/mol. Its IUPAC name is dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate.

Molecular Properties

Compound Namedichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate
PubChem CID91214047
Molecular FormulaC18H28Cl2N3O6PS2
Molecular Weight548.45 g/mol
Exact Mass547.05
IUPAC Namedichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(S(=O)(=O)N2CCNCC2)c2ccccc2n1S(=O)(=O)P.ClCCl
InChIInChI=1S/C15H20N3O6PS2.C2H6.CH2Cl2/c1-2-24-15(19)13-14(26(20,21)17-9-7-16-8-10-17)11-5-3-4-6-12(11)18(13)27(22,23)25;1-2;2-1-3/h3-6,16H,2,7-10,25H2,1H3;1-2H3;1H2
InChIKeyHEUHSSGARXYSJO-UHFFFAOYSA-N
XLogP2.83
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate?
The IUPAC name of dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate (CID 91214047) is dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate.
What is the SMILES notation for dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate?
The canonical SMILES for dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate is CC.CCOC(=O)c1c(S(=O)(=O)N2CCNCC2)c2ccccc2n1S(=O)(=O)P.ClCCl.
What is the InChIKey of dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate?
The InChIKey is HEUHSSGARXYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O6PS2.C2H6.CH2Cl2/c1-2-24-15(19)13-14(26(20,21)17-9-7-16-8-10-17)11-5-3-4-6-12(11)18(13)27(22,23)25;1-2;2-1-3/h3-6,16H,2,7-10,25H2,1H3;1-2H3;1H2.
What are the key properties of dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate?
dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate has a molecular weight of 548.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethane;ethyl 1-phosphanylsulfonyl-3-piperazin-1-ylsulfonylindole-2-carboxylate is sourced from PubChem (CID 91214047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).