N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

C27H26FN3O4S — CID 5123162

About N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 5123162) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• PubChem CID: 5123162
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3F)c3ccccc32)cc1OC
• InChI: InChI=1S/C27H26FN3O4S/c1-34-23-12-11-18(15-24(23)35-2)27(33)29-13-14-31-16-25(19-7-3-6-10-22(19)31)36-17-26(32)30-21-9-5-4-8-20(21)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: SZKRGZPSXFZEDZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 5123162) is N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3F)c3ccccc32)cc1OC.

What is the InChIKey of N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The InChIKey is SZKRGZPSXFZEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-34-23-12-11-18(15-24(23)35-2)27(33)29-13-14-31-16-25(19-7-3-6-10-22(19)31)36-17-26(32)30-21-9-5-4-8-20(21)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 507.59 g/mol, XLogP of 4.96, 10 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-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5123162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).