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

C24H19NO4S — CID 122190062

IUPACmethyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)22(30(27,28)18-12-6-3-7-13-18)16-20-19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-16,25H,1H3/b22-16+
InChIKeyLROKMFKLECROCP-CJLVFECKSA-N
MW417.49 g/mol
LogP4.82
Rot. Bonds5

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

methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (PubChem CID 122190062) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
PubChem CID122190062
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)22(30(27,28)18-12-6-3-7-13-18)16-20-19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-16,25H,1H3/b22-16+
InChIKeyLROKMFKLECROCP-CJLVFECKSA-N
XLogP4.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.82
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-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate (CID 122190062) is methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is COC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
The InChIKey is LROKMFKLECROCP-CJLVFECKSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-29-24(26)22(30(27,28)18-12-6-3-7-13-18)16-20-19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-16,25H,1H3/b22-16+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate has a molecular weight of 417.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-3-(2-phenyl-1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 122190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).