3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide

C32H29F5N5O2P — CID 144505640

About 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide

3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide (PubChem CID 144505640) has the molecular formula C32H29F5N5O2P and a molecular weight of 641.58 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide.

Molecular Properties

• Compound Name: 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide
• PubChem CID: 144505640
• Molecular Formula: C32H29F5N5O2P
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.20
• IUPAC Name: 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide
• SMILES: CCc1c[nH]c2ccc(C(F)(F)F)cc12.NNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(P)c2)NC=O)ccc1F
• InChI: InChI=1S/C21H19F2N4O2P.C11H10F3N/c22-14-6-12(7-15(30)10-14)8-19(26-11-28)20-16(2-1-5-25-20)13-3-4-18(23)17(9-13)21(29)27-24;1-2-7-6-15-10-4-3-8(5-9(7)10)11(12,13)14/h1-7,9-11,19H,8,24,30H2,(H,26,28)(H,27,29);3-6,15H,2H2,1H3
• InChIKey: OMECFGSEPFTVNJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide?

The IUPAC name of 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide (CID 144505640) is 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide.

What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide?

The canonical SMILES for 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide is CCc1c[nH]c2ccc(C(F)(F)F)cc12.NNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(P)c2)NC=O)ccc1F.

What is the InChIKey of 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide?

The InChIKey is OMECFGSEPFTVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N4O2P.C11H10F3N/c22-14-6-12(7-15(30)10-14)8-19(26-11-28)20-16(2-1-5-25-20)13-3-4-18(23)17(9-13)21(29)27-24;1-2-7-6-15-10-4-3-8(5-9(7)10)11(12,13)14/h1-7,9-11,19H,8,24,30H2,(H,26,28)(H,27,29);3-6,15H,2H2,1H3.

What are the key properties of 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide?

3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide has a molecular weight of 641.58 g/mol, XLogP of 5.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(trifluoromethyl)-1H-indole;N-[1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]-2-(3-fluoro-5-phosphanylphenyl)ethyl]formamide is sourced from PubChem (CID 144505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).