tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate

C22H25NO4S — CID 10993027

IUPACtert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)/C=C/C2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO4S/c1-16-9-11-19(12-10-16)28(25,26)14-13-18-15-17-7-5-6-8-20(17)23(18)21(24)27-22(2,3)4/h5-14,18H,15H2,1-4H3/b14-13+
InChIKeyQAQKDCRLWGVWDH-BUHFOSPRSA-N
MW399.51 g/mol
LogP4.65
Rot. Bonds3

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

tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 10993027) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate
PubChem CID10993027
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nametert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)/C=C/C2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO4S/c1-16-9-11-19(12-10-16)28(25,26)14-13-18-15-17-7-5-6-8-20(17)23(18)21(24)27-22(2,3)4/h5-14,18H,15H2,1-4H3/b14-13+
InChIKeyQAQKDCRLWGVWDH-BUHFOSPRSA-N
XLogP4.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate (CID 10993027) is tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate is Cc1ccc(S(=O)(=O)/C=C/C2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is QAQKDCRLWGVWDH-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16-9-11-19(12-10-16)28(25,26)14-13-18-15-17-7-5-6-8-20(17)23(18)21(24)27-22(2,3)4/h5-14,18H,15H2,1-4H3/b14-13+.
What are the key properties of tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10993027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).