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

C21H21NO4S — CID 11406457

IUPACtert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)14-13-16-15-22(19-12-8-7-11-18(16)19)27(24,25)17-9-5-4-6-10-17/h4-15H,1-3H3/b14-13+
InChIKeyABGPFNRFFKXIHH-BUHFOSPRSA-N
MW383.47 g/mol
LogP4.23
Rot. Bonds4

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

tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate (PubChem CID 11406457) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
PubChem CID11406457
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nametert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)14-13-16-15-22(19-12-8-7-11-18(16)19)27(24,25)17-9-5-4-6-10-17/h4-15H,1-3H3/b14-13+
InChIKeyABGPFNRFFKXIHH-BUHFOSPRSA-N
XLogP4.23
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.23
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

methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
tert-butyl 3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66646173
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
tert-butyl 2-[1-(benzenesulfonyl)indol-4-yl]oxyacetate
CID 142413165
dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 45103267
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
1-(benzenesulfonyl)indol-3-amine
CID 142808384
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate (CID 11406457) is tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
The InChIKey is ABGPFNRFFKXIHH-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-21(2,3)26-20(23)14-13-16-15-22(19-12-8-7-11-18(16)19)27(24,25)17-9-5-4-6-10-17/h4-15H,1-3H3/b14-13+.
What are the key properties of tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate?
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate has a molecular weight of 383.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 11406457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).