ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate

C23H21NO6S2 — CID 22504440

IUPACethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2cc3cc(SC)ccc3n2S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C23H21NO6S2/c1-3-29-23(26)21-12-11-20(30-21)22(25)19-14-15-13-16(31-2)9-10-18(15)24(19)32(27,28)17-7-5-4-6-8-17/h4-14,22,25H,3H2,1-2H3
InChIKeyULRAVGRWEVJDFX-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.45
Rot. Bonds7

About ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate

ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate (PubChem CID 22504440) has the molecular formula C23H21NO6S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate
PubChem CID22504440
Molecular FormulaC23H21NO6S2
Molecular Weight471.56 g/mol
Exact Mass471.08
IUPAC Nameethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)c2cc3cc(SC)ccc3n2S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C23H21NO6S2/c1-3-29-23(26)21-12-11-20(30-21)22(25)19-14-15-13-16(31-2)9-10-18(15)24(19)32(27,28)17-7-5-4-6-8-17/h4-14,22,25H,3H2,1-2H3
InChIKeyULRAVGRWEVJDFX-UHFFFAOYSA-N
XLogP4.45
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
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[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
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ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
1-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]propan-2-one
CID 123717539
1-[5-fluoro-1-(4-methylphenyl)sulfonylindol-2-yl]-2-methylbutan-1-ol
CID 162435472
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate (CID 22504440) is ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate is CCOC(=O)c1ccc(C(O)c2cc3cc(SC)ccc3n2S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate?
The InChIKey is ULRAVGRWEVJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S2/c1-3-29-23(26)21-12-11-20(30-21)22(25)19-14-15-13-16(31-2)9-10-18(15)24(19)32(27,28)17-7-5-4-6-8-17/h4-14,22,25H,3H2,1-2H3.
What are the key properties of ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate?
ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]-hydroxymethyl]furan-2-carboxylate is sourced from PubChem (CID 22504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).