ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate

C24H22FNO5S — CID 22504415

IUPACethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2cc3cc(S(C)(=O)=O)ccc3n2Cc2ccc(F)cc2)o1
InChIInChI=1S/C24H22FNO5S/c1-3-30-24(27)23-11-8-20(31-23)14-19-12-17-13-21(32(2,28)29)9-10-22(17)26(19)15-16-4-6-18(25)7-5-16/h4-13H,3,14-15H2,1-2H3
InChIKeyCHQMQTPJMXWVRJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.59
Rot. Bonds7

About ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate

ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate (PubChem CID 22504415) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate
PubChem CID22504415
Molecular FormulaC24H22FNO5S
Molecular Weight455.51 g/mol
Exact Mass455.12
IUPAC Nameethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cc2cc3cc(S(C)(=O)=O)ccc3n2Cc2ccc(F)cc2)o1
InChIInChI=1S/C24H22FNO5S/c1-3-30-24(27)23-11-8-20(31-23)14-19-12-17-13-21(32(2,28)29)9-10-22(17)26(19)15-16-4-6-18(25)7-5-16/h4-13H,3,14-15H2,1-2H3
InChIKeyCHQMQTPJMXWVRJ-UHFFFAOYSA-N
XLogP4.59
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate (CID 22504415) is ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cc2cc3cc(S(C)(=O)=O)ccc3n2Cc2ccc(F)cc2)o1.
What is the InChIKey of ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate?
The InChIKey is CHQMQTPJMXWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-3-30-24(27)23-11-8-20(31-23)14-19-12-17-13-21(32(2,28)29)9-10-22(17)26(19)15-16-4-6-18(25)7-5-16/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate?
ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[(4-fluorophenyl)methyl]-5-methylsulfonylindol-2-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 22504415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).