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

C26H26N2O6S2 — CID 1137596

IUPACethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C26H26N2O6S2/c1-5-34-26(29)25-19(4)28(36(32,33)22-13-8-18(3)9-14-22)24-15-10-20(16-23(24)25)27-35(30,31)21-11-6-17(2)7-12-21/h6-16,27H,5H2,1-4H3
InChIKeyNCJWGBJRAAVPKH-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.78
Rot. Bonds7

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

ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (PubChem CID 1137596) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
PubChem CID1137596
Molecular FormulaC26H26N2O6S2
Molecular Weight526.64 g/mol
Exact Mass526.12
IUPAC Nameethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C26H26N2O6S2/c1-5-34-26(29)25-19(4)28(36(32,33)22-13-8-18(3)9-14-22)24-15-10-20(16-23(24)25)27-35(30,31)21-11-6-17(2)7-12-21/h6-16,27H,5H2,1-4H3
InChIKeyNCJWGBJRAAVPKH-UHFFFAOYSA-N
XLogP4.78
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate (CID 1137596) is ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
The InChIKey is NCJWGBJRAAVPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c1-5-34-26(29)25-19(4)28(36(32,33)22-13-8-18(3)9-14-22)24-15-10-20(16-23(24)25)27-35(30,31)21-11-6-17(2)7-12-21/h6-16,27H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate?
ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylamino]indole-3-carboxylate is sourced from PubChem (CID 1137596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).