methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate

C25H21NO4S — CID 102479855

IUPACmethyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-30-25(27)17-16-22-21-14-8-9-15-23(21)26(24(22)18-19-10-4-2-5-11-19)31(28,29)20-12-6-3-7-13-20/h2-17H,18H2,1H3/b17-16+
InChIKeyHNLZBWMZJSXBRK-WUKNDPDISA-N
MW431.51 g/mol
LogP4.66
Rot. Bonds6

About methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate

methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate (PubChem CID 102479855) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
PubChem CID102479855
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Namemethyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H21NO4S/c1-30-25(27)17-16-22-21-14-8-9-15-23(21)26(24(22)18-19-10-4-2-5-11-19)31(28,29)20-12-6-3-7-13-20/h2-17H,18H2,1H3/b17-16+
InChIKeyHNLZBWMZJSXBRK-WUKNDPDISA-N
XLogP4.66
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate (CID 102479855) is methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate is COC(=O)/C=C/c1c(Cc2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate?
The InChIKey is HNLZBWMZJSXBRK-WUKNDPDISA-N. The full InChI is InChI=1S/C25H21NO4S/c1-30-25(27)17-16-22-21-14-8-9-15-23(21)26(24(22)18-19-10-4-2-5-11-19)31(28,29)20-12-6-3-7-13-20/h2-17H,18H2,1H3/b17-16+.
What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate?
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate has a molecular weight of 431.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 102479855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).