methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate

C23H27NO4S — CID 134946772

IUPACmethyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate
SMILESCCCC/C=C(\C(=O)OC)C1=CN(S(=O)(=O)c2ccc(C)cc2)C2C=CC=CC12
InChIInChI=1S/C23H27NO4S/c1-4-5-6-10-20(23(25)28-3)21-16-24(22-11-8-7-9-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h7-16,19,22H,4-6H2,1-3H3/b20-10-
InChIKeyYJRVFCPCADVDGA-JMIUGGIZSA-N
MW413.54 g/mol
LogP4.28
Rot. Bonds7

About methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate

methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate (PubChem CID 134946772) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate
PubChem CID134946772
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate
SMILESCCCC/C=C(\C(=O)OC)C1=CN(S(=O)(=O)c2ccc(C)cc2)C2C=CC=CC12
InChIInChI=1S/C23H27NO4S/c1-4-5-6-10-20(23(25)28-3)21-16-24(22-11-8-7-9-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h7-16,19,22H,4-6H2,1-3H3/b20-10-
InChIKeyYJRVFCPCADVDGA-JMIUGGIZSA-N
XLogP4.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate?
The IUPAC name of methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate (CID 134946772) is methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate?
The canonical SMILES for methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate is CCCC/C=C(\C(=O)OC)C1=CN(S(=O)(=O)c2ccc(C)cc2)C2C=CC=CC12.
What is the InChIKey of methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate?
The InChIKey is YJRVFCPCADVDGA-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-5-6-10-20(23(25)28-3)21-16-24(22-11-8-7-9-19(21)22)29(26,27)18-14-12-17(2)13-15-18/h7-16,19,22H,4-6H2,1-3H3/b20-10-.
What are the key properties of methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate?
methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate has a molecular weight of 413.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[1-(4-methylphenyl)sulfonyl-3a,7a-dihydroindol-3-yl]hept-2-enoate is sourced from PubChem (CID 134946772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).