methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate

C27H23FN2O5S — CID 134521979

IUPACmethyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C27H23FN2O5S/c1-35-27(32)19-4-2-3-17(13-19)24-15-30(22-8-6-20(28)7-9-22)25-14-18(5-10-23(24)25)26(31)29-21-11-12-36(33,34)16-21/h2-10,13-15,21H,11-12,16H2,1H3,(H,29,31)
InChIKeyOFIYHPAOTJVMMG-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate

methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate (PubChem CID 134521979) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate
PubChem CID134521979
Molecular FormulaC27H23FN2O5S
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC Namemethyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1
InChIInChI=1S/C27H23FN2O5S/c1-35-27(32)19-4-2-3-17(13-19)24-15-30(22-8-6-20(28)7-9-22)25-14-18(5-10-23(24)25)26(31)29-21-11-12-36(33,34)16-21/h2-10,13-15,21H,11-12,16H2,1H3,(H,29,31)
InChIKeyOFIYHPAOTJVMMG-UHFFFAOYSA-N
XLogP4.14
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate?
The IUPAC name of methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate (CID 134521979) is methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate?
The canonical SMILES for methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate is COC(=O)c1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)c1.
What is the InChIKey of methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate?
The InChIKey is OFIYHPAOTJVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-35-27(32)19-4-2-3-17(13-19)24-15-30(22-8-6-20(28)7-9-22)25-14-18(5-10-23(24)25)26(31)29-21-11-12-36(33,34)16-21/h2-10,13-15,21H,11-12,16H2,1H3,(H,29,31).
What are the key properties of methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate?
methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(1,1-dioxothiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]benzoate is sourced from PubChem (CID 134521979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).