tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate

C29H29NO4S2 — CID 162397308

IUPACtert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate
SMILESCc1ccc(S/C=C(\c2cn(C(=O)OC(C)(C)C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO4S2/c1-20-10-14-22(15-11-20)35-19-27(36(32,33)23-16-12-21(2)13-17-23)25-18-30(28(31)34-29(3,4)5)26-9-7-6-8-24(25)26/h6-19H,1-5H3/b27-19+
InChIKeyJTICBQZWDLZLCC-ZXVVBBHZSA-N
MW519.69 g/mol
LogP7.61
Rot. Bonds5

About tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate

tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate (PubChem CID 162397308) has the molecular formula C29H29NO4S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate
PubChem CID162397308
Molecular FormulaC29H29NO4S2
Molecular Weight519.69 g/mol
Exact Mass519.15
IUPAC Nametert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate
SMILESCc1ccc(S/C=C(\c2cn(C(=O)OC(C)(C)C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO4S2/c1-20-10-14-22(15-11-20)35-19-27(36(32,33)23-16-12-21(2)13-17-23)25-18-30(28(31)34-29(3,4)5)26-9-7-6-8-24(25)26/h6-19H,1-5H3/b27-19+
InChIKeyJTICBQZWDLZLCC-ZXVVBBHZSA-N
XLogP7.61
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate (CID 162397308) is tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate is Cc1ccc(S/C=C(\c2cn(C(=O)OC(C)(C)C)c3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate?
The InChIKey is JTICBQZWDLZLCC-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H29NO4S2/c1-20-10-14-22(15-11-20)35-19-27(36(32,33)23-16-12-21(2)13-17-23)25-18-30(28(31)34-29(3,4)5)26-9-7-6-8-24(25)26/h6-19H,1-5H3/b27-19+.
What are the key properties of tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate?
tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylethenyl]indole-1-carboxylate is sourced from PubChem (CID 162397308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).