methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate

C19H17NO4S — CID 45029402

IUPACmethyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C19H17NO4S/c1-24-19(21)17(25(2,22)23)12-15-14-10-6-7-11-16(14)20-18(15)13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-12+
InChIKeyOTUWOKNFQNEEBU-SFQUDFHCSA-N
MW355.42 g/mol
LogP3.39
Rot. Bonds4

About methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate

methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (PubChem CID 45029402) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
PubChem CID45029402
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C19H17NO4S/c1-24-19(21)17(25(2,22)23)12-15-14-10-6-7-11-16(14)20-18(15)13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-12+
InChIKeyOTUWOKNFQNEEBU-SFQUDFHCSA-N
XLogP3.39
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (CID 45029402) is methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is COC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(C)(=O)=O.
What is the InChIKey of methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The InChIKey is OTUWOKNFQNEEBU-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(21)17(25(2,22)23)12-15-14-10-6-7-11-16(14)20-18(15)13-8-4-3-5-9-13/h3-12,20H,1-2H3/b17-12+.
What are the key properties of methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate has a molecular weight of 355.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methylsulfonyl-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 45029402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).