N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

C27H24FN3O4S — CID 3672166

About N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 3672166) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
• PubChem CID: 3672166
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
• SMILES: O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H24FN3O4S/c28-21-7-3-1-5-19(21)27(33)29-11-12-31-16-25(20-6-2-4-8-22(20)31)36-17-26(32)30-18-9-10-23-24(15-18)35-14-13-34-23/h1-10,15-16H,11-14,17H2,(H,29,33)(H,30,32)
• InChIKey: CLEAPZQBRNRZCC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?

The IUPAC name of N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (CID 3672166) is N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is O=C(CSc1cn(CCNC(=O)c2ccccc2F)c2ccccc12)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?

The InChIKey is CLEAPZQBRNRZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-21-7-3-1-5-19(21)27(33)29-11-12-31-16-25(20-6-2-4-8-22(20)31)36-17-26(32)30-18-9-10-23-24(15-18)35-14-13-34-23/h1-10,15-16H,11-14,17H2,(H,29,33)(H,30,32).

What are the key properties of N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?

N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 505.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 3672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).