2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate

C27H28N2O7S2 — CID 2385301

IUPAC2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C27H28N2O7S2/c1-18-5-10-22(11-6-18)37(31,32)28-21-9-14-25-24(17-21)26(27(30)36-16-15-35-4)20(3)29(25)38(33,34)23-12-7-19(2)8-13-23/h5-14,17,28H,15-16H2,1-4H3
InChIKeyXRWUWJGJSJEZKJ-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.41
Rot. Bonds9

About 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate

2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (PubChem CID 2385301) has the molecular formula C27H28N2O7S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
PubChem CID2385301
Molecular FormulaC27H28N2O7S2
Molecular Weight556.66 g/mol
Exact Mass556.13
IUPAC Name2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C27H28N2O7S2/c1-18-5-10-22(11-6-18)37(31,32)28-21-9-14-25-24(17-21)26(27(30)36-16-15-35-4)20(3)29(25)38(33,34)23-12-7-19(2)8-13-23/h5-14,17,28H,15-16H2,1-4H3
InChIKeyXRWUWJGJSJEZKJ-UHFFFAOYSA-N
XLogP4.41
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (CID 2385301) is 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is COCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The InChIKey is XRWUWJGJSJEZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S2/c1-18-5-10-22(11-6-18)37(31,32)28-21-9-14-25-24(17-21)26(27(30)36-16-15-35-4)20(3)29(25)38(33,34)23-12-7-19(2)8-13-23/h5-14,17,28H,15-16H2,1-4H3.
What are the key properties of 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is sourced from PubChem (CID 2385301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).