ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate

C28H30N2O6S2 — CID 1183805

IUPACethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2C)c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C28H30N2O6S2/c1-7-36-28(31)27-21(6)30(38(34,35)26-13-9-18(3)15-20(26)5)24-11-10-22(16-23(24)27)29-37(32,33)25-12-8-17(2)14-19(25)4/h8-16,29H,7H2,1-6H3
InChIKeyXNNWYXUMPGZSKG-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.40
Rot. Bonds7

About ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate

ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate (PubChem CID 1183805) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate
PubChem CID1183805
Molecular FormulaC28H30N2O6S2
Molecular Weight554.69 g/mol
Exact Mass554.15
IUPAC Nameethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2C)c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIInChI=1S/C28H30N2O6S2/c1-7-36-28(31)27-21(6)30(38(34,35)26-13-9-18(3)15-20(26)5)24-11-10-22(16-23(24)27)29-37(32,33)25-12-8-17(2)14-19(25)4/h8-16,29H,7H2,1-6H3
InChIKeyXNNWYXUMPGZSKG-UHFFFAOYSA-N
XLogP5.40
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate (CID 1183805) is ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2C)c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12.
What is the InChIKey of ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate?
The InChIKey is XNNWYXUMPGZSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-7-36-28(31)27-21(6)30(38(34,35)26-13-9-18(3)15-20(26)5)24-11-10-22(16-23(24)27)29-37(32,33)25-12-8-17(2)14-19(25)4/h8-16,29H,7H2,1-6H3.
What are the key properties of ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate?
ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethylphenyl)sulfonyl-5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylindole-3-carboxylate is sourced from PubChem (CID 1183805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).