4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H24FN3O3S — CID 4080975

IUPAC4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3S/c1-33-21-12-10-20(11-13-21)29-25(31)17-34-24-16-30(23-5-3-2-4-22(23)24)15-14-28-26(32)18-6-8-19(27)9-7-18/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyMWFJSBNTNMYLRF-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.95
Rot. Bonds9

About 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4080975) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID4080975
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3S/c1-33-21-12-10-20(11-13-21)29-25(31)17-34-24-16-30(23-5-3-2-4-22(23)24)15-14-28-26(32)18-6-8-19(27)9-7-18/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31)
InChIKeyMWFJSBNTNMYLRF-UHFFFAOYSA-N
XLogP4.95
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4080975) is 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is MWFJSBNTNMYLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-33-21-12-10-20(11-13-21)29-25(31)17-34-24-16-30(23-5-3-2-4-22(23)24)15-14-28-26(32)18-6-8-19(27)9-7-18/h2-13,16H,14-15,17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 477.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).