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

C18H15NO4S — CID 13163106

IUPACmethyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H15NO4S/c1-23-18(20)12-11-14-13-19(17-10-6-5-9-16(14)17)24(21,22)15-7-3-2-4-8-15/h2-13H,1H3/b12-11+
InChIKeyRJEVYRXQHKPUGR-VAWYXSNFSA-N
MW341.39 g/mol
LogP3.06
Rot. Bonds4

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

methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate (PubChem CID 13163106) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
PubChem CID13163106
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namemethyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H15NO4S/c1-23-18(20)12-11-14-13-19(17-10-6-5-9-16(14)17)24(21,22)15-7-3-2-4-8-15/h2-13H,1H3/b12-11+
InChIKeyRJEVYRXQHKPUGR-VAWYXSNFSA-N
XLogP3.06
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.06
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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Related Compounds

tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 11406457
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 45103267
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
N-[(Z)-[1-(benzenesulfonyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 139220768
N-[(E)-[1-(benzenesulfonyl)indol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 44507700
methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate
CID 18345324

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate (CID 13163106) is methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate is COC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The InChIKey is RJEVYRXQHKPUGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-23-18(20)12-11-14-13-19(17-10-6-5-9-16(14)17)24(21,22)15-7-3-2-4-8-15/h2-13H,1H3/b12-11+.
What are the key properties of methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate has a molecular weight of 341.39 g/mol, XLogP of 3.06, 4 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)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 13163106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).