ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate

C29H26FNO6S — CID 102530363

IUPACethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate
SMILESC=C(Cc1c(-c2ccc(C(=O)OCC)cc2)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C29H26FNO6S/c1-4-36-28(32)19(3)17-26-27(20-11-13-21(14-12-20)29(33)37-5-2)24-18-22(30)15-16-25(24)31(26)38(34,35)23-9-7-6-8-10-23/h6-16,18H,3-5,17H2,1-2H3
InChIKeyWZXDYSNIXAAISG-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.52
Rot. Bonds9

About ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate

ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate (PubChem CID 102530363) has the molecular formula C29H26FNO6S and a molecular weight of 535.59 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate
PubChem CID102530363
Molecular FormulaC29H26FNO6S
Molecular Weight535.59 g/mol
Exact Mass535.15
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate
SMILESC=C(Cc1c(-c2ccc(C(=O)OCC)cc2)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C29H26FNO6S/c1-4-36-28(32)19(3)17-26-27(20-11-13-21(14-12-20)29(33)37-5-2)24-18-22(30)15-16-25(24)31(26)38(34,35)23-9-7-6-8-10-23/h6-16,18H,3-5,17H2,1-2H3
InChIKeyWZXDYSNIXAAISG-UHFFFAOYSA-N
XLogP5.52
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate (CID 102530363) is ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate is C=C(Cc1c(-c2ccc(C(=O)OCC)cc2)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate?
The InChIKey is WZXDYSNIXAAISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO6S/c1-4-36-28(32)19(3)17-26-27(20-11-13-21(14-12-20)29(33)37-5-2)24-18-22(30)15-16-25(24)31(26)38(34,35)23-9-7-6-8-10-23/h6-16,18H,3-5,17H2,1-2H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate?
ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate has a molecular weight of 535.59 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-2-(2-ethoxycarbonylprop-2-enyl)-5-fluoroindol-3-yl]benzoate is sourced from PubChem (CID 102530363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).