ZZOVWUIZYVTBMF-UHFFFAOYSA-N

C₇₀H₅₆F₄N₈O₄ — CID 162263529

About ZZOVWUIZYVTBMF-UHFFFAOYSA-N

ZZOVWUIZYVTBMF-UHFFFAOYSA-N (PubChem CID 162263529) has the molecular formula C₇₀H₅₆F₄N₈O₄ and a molecular weight of 1149.26 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1H-indole-4-carboxamide;2-(3-phenylphenyl)-1H-indole-4-carboxamide;2-(3-propan-2-ylphenyl)-1H-indole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1H-indole-4-carboxamide.

Molecular Properties

• Compound Name: ZZOVWUIZYVTBMF-UHFFFAOYSA-N
• PubChem CID: 162263529
• Molecular Formula: C₇₀H₅₆F₄N₈O₄
• Molecular Weight: 1149.26 g/mol
• Exact Mass: 1148.44
• IUPAC Name: 2-(3-fluorophenyl)-1H-indole-4-carboxamide;2-(3-phenylphenyl)-1H-indole-4-carboxamide;2-(3-propan-2-ylphenyl)-1H-indole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1H-indole-4-carboxamide
• SMILES: CC(C)c1cccc(-c2cc3c(C(N)=O)cccc3[nH]2)c1.NC(=O)c1cccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc12.NC(=O)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)cc12.NC(=O)c1cccc2[nH]c(-c3cccc(F)c3)cc12
• InChI: InChI=1S/C21H16N2O.C18H18N2O.C16H11F3N2O.C15H11FN2O/c22-21(24)17-10-5-11-19-18(17)13-20(23-19)16-9-4-8-15(12-16)14-6-2-1-3-7-14;1-11(2)12-5-3-6-13(9-12)17-10-15-14(18(19)21)7-4-8-16(15)20-17;17-16(18,19)10-4-1-3-9(7-10)14-8-12-11(15(20)22)5-2-6-13(12)21-14;16-10-4-1-3-9(7-10)14-8-12-11(15(17)19)5-2-6-13(12)18-14/h1-13,23H,(H2,22,24);3-11,20H,1-2H3,(H2,19,21);1-8,21H,(H2,20,22);1-8,18H,(H2,17,19)
• InChIKey: ZZOVWUIZYVTBMF-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 235.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.26
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ZZOVWUIZYVTBMF-UHFFFAOYSA-N?

The IUPAC name of ZZOVWUIZYVTBMF-UHFFFAOYSA-N (CID 162263529) is 2-(3-fluorophenyl)-1H-indole-4-carboxamide;2-(3-phenylphenyl)-1H-indole-4-carboxamide;2-(3-propan-2-ylphenyl)-1H-indole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1H-indole-4-carboxamide.

What is the SMILES notation for ZZOVWUIZYVTBMF-UHFFFAOYSA-N?

The canonical SMILES for ZZOVWUIZYVTBMF-UHFFFAOYSA-N is CC(C)c1cccc(-c2cc3c(C(N)=O)cccc3[nH]2)c1.NC(=O)c1cccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc12.NC(=O)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)cc12.NC(=O)c1cccc2[nH]c(-c3cccc(F)c3)cc12.

What is the InChIKey of ZZOVWUIZYVTBMF-UHFFFAOYSA-N?

The InChIKey is ZZOVWUIZYVTBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.C18H18N2O.C16H11F3N2O.C15H11FN2O/c22-21(24)17-10-5-11-19-18(17)13-20(23-19)16-9-4-8-15(12-16)14-6-2-1-3-7-14;1-11(2)12-5-3-6-13(9-12)17-10-15-14(18(19)21)7-4-8-16(15)20-17;17-16(18,19)10-4-1-3-9(7-10)14-8-12-11(15(20)22)5-2-6-13(12)21-14;16-10-4-1-3-9(7-10)14-8-12-11(15(17)19)5-2-6-13(12)18-14/h1-13,23H,(H2,22,24);3-11,20H,1-2H3,(H2,19,21);1-8,21H,(H2,20,22);1-8,18H,(H2,17,19).

What are the key properties of ZZOVWUIZYVTBMF-UHFFFAOYSA-N?

ZZOVWUIZYVTBMF-UHFFFAOYSA-N has a molecular weight of 1149.26 g/mol, XLogP of 15.68, 10 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ZZOVWUIZYVTBMF-UHFFFAOYSA-N is sourced from PubChem (CID 162263529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162263529 — identifiers, structure, computed properties (public domain)

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