(E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide

C29H26F2N4O5S — CID 2101004

About (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide

(E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide (PubChem CID 2101004) has the molecular formula C29H26F2N4O5S and a molecular weight of 580.61 g/mol. Its IUPAC name is (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
• PubChem CID: 2101004
• Molecular Formula: C29H26F2N4O5S
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.16
• IUPAC Name: (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc(F)cc2F)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
• InChI: InChI=1S/C29H26F2N4O5S/c1-18-14-27(35(33-18)24-10-9-21(30)17-22(24)31)32-28(36)11-8-19-15-25(39-2)29(40-3)26(16-19)41(37,38)34-13-12-20-6-4-5-7-23(20)34/h4-11,14-17H,12-13H2,1-3H3,(H,32,36)/b11-8+
• InChIKey: MVMGIAVHHZYJIW-DHZHZOJOSA-N
• XLogP: 4.88
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide (CID 2101004) is (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc(F)cc2F)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.

What is the InChIKey of (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?

The InChIKey is MVMGIAVHHZYJIW-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H26F2N4O5S/c1-18-14-27(35(33-18)24-10-9-21(30)17-22(24)31)32-28(36)11-8-19-15-25(39-2)29(40-3)26(16-19)41(37,38)34-13-12-20-6-4-5-7-23(20)34/h4-11,14-17H,12-13H2,1-3H3,(H,32,36)/b11-8+.

What are the key properties of (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide?

(E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide has a molecular weight of 580.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 2101004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).