(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide

C26H21F3N2O4S — CID 44627718

About (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide (PubChem CID 44627718) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide
• PubChem CID: 44627718
• Molecular Formula: C26H21F3N2O4S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.12
• IUPAC Name: (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide
• SMILES: COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)c32)c1
• InChI: InChI=1S/C26H21F3N2O4S/c1-16-14-31(15-17-4-3-5-20(10-17)35-2)26-18(11-19(27)12-22(16)26)6-9-25(32)30-36(33,34)21-7-8-23(28)24(29)13-21/h3-14H,15H2,1-2H3,(H,30,32)/b9-6+
• InChIKey: KIDSYCQIBUVOKA-RMKNXTFCSA-N
• XLogP: 4.94
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide (CID 44627718) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide is COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)c32)c1.

What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?

The InChIKey is KIDSYCQIBUVOKA-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-16-14-31(15-17-4-3-5-20(10-17)35-2)26-18(11-19(27)12-22(16)26)6-9-25(32)30-36(33,34)21-7-8-23(28)24(29)13-21/h3-14H,15H2,1-2H3,(H,30,32)/b9-6+.

What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide?

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 514.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[5-fluoro-1-[(3-methoxyphenyl)methyl]-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44627718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).