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

C18H15NO4S — CID 102225962

IUPACmethyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO4S/c1-23-18(20)17(24(21,22)14-7-3-2-4-8-14)11-13-12-19-16-10-6-5-9-15(13)16/h2-12,19H,1H3/b17-11+
InChIKeyZYXZYQDVULPUJC-GZTJUZNOSA-N
MW341.39 g/mol
LogP3.16
Rot. Bonds4

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

methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate (PubChem CID 102225962) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate
PubChem CID102225962
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1c[nH]c2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15NO4S/c1-23-18(20)17(24(21,22)14-7-3-2-4-8-14)11-13-12-19-16-10-6-5-9-15(13)16/h2-12,19H,1H3/b17-11+
InChIKeyZYXZYQDVULPUJC-GZTJUZNOSA-N
XLogP3.16
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.16
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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Related Compounds

3-(phenylsulfonyl)-1H-indole, 18a
CID 24861136
3-(phenylsulfonyl)-1H-indole, 18c
CID 24861188
3-(phenylsulfonyl)-1H-indole, 18d
CID 24861189
3-(phenylsulfonyl)-1H-indole, 18e
CID 24861190
3-(phenylsulfonyl)-1H-indole, 18f
CID 24861191
3-(phenylsulfonyl)-1H-indole, 18b
CID 24861246
3-(phenylsulfonyl)-1H-indole, 18m
CID 24861406
N-Ethyl-N-methyl-3-[3-(phenylsulfonyl)-1H-indol-4-yl]propan-1-amine
CID 44473058
N-Isopropyl-3-[3-(phenylsulfonyl)-1H-indol-4-yl]propan-1-amine
CID 44473059
(E)-N-hydroxy-3-[4-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 118712708
(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole
CID 19042920
(E)-3-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-hydroxyprop-2-enamide
CID 53464764

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate (CID 102225962) is methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate is COC(=O)/C(=C\c1c[nH]c2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate?
The InChIKey is ZYXZYQDVULPUJC-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-23-18(20)17(24(21,22)14-7-3-2-4-8-14)11-13-12-19-16-10-6-5-9-15(13)16/h2-12,19H,1H3/b17-11+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate?
methyl (E)-2-(benzenesulfonyl)-3-(1H-indol-3-yl)prop-2-enoate has a molecular weight of 341.39 g/mol, XLogP of 3.16, 4 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-(1H-indol-3-yl)prop-2-enoate is sourced from PubChem (CID 102225962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).