tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

C22H31NO5S — CID 166944270

IUPACtert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESC/C=C\C(C)C/C=C/S(=O)(=O)OCC1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5S/c1-6-10-17(2)11-9-14-29(25,26)27-16-19-15-18-12-7-8-13-20(18)23(19)21(24)28-22(3,4)5/h6-10,12-14,17,19H,11,15-16H2,1-5H3/b10-6-,14-9+
InChIKeyCZLHEMQSXXTBOS-QGHFCHCFSA-N
MW421.56 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 166944270) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID166944270
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESC/C=C\C(C)C/C=C/S(=O)(=O)OCC1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5S/c1-6-10-17(2)11-9-14-29(25,26)27-16-19-15-18-12-7-8-13-20(18)23(19)21(24)28-22(3,4)5/h6-10,12-14,17,19H,11,15-16H2,1-5H3/b10-6-,14-9+
InChIKeyCZLHEMQSXXTBOS-QGHFCHCFSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate (CID 166944270) is tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is C/C=C\C(C)C/C=C/S(=O)(=O)OCC1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is CZLHEMQSXXTBOS-QGHFCHCFSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-6-10-17(2)11-9-14-29(25,26)27-16-19-15-18-12-7-8-13-20(18)23(19)21(24)28-22(3,4)5/h6-10,12-14,17,19H,11,15-16H2,1-5H3/b10-6-,14-9+.
What are the key properties of tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166944270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).