1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol

C₉₄H₉₁F₃N₁₄O₃ — CID 160577511

About 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol

1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 160577511) has the molecular formula C₉₄H₉₁F₃N₁₄O₃ and a molecular weight of 1521.85 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
• PubChem CID: 160577511
• Molecular Formula: C₉₄H₉₁F₃N₁₄O₃
• Molecular Weight: 1521.85 g/mol
• Exact Mass: 1520.74
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
• SMILES: CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.CC(O)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.CN(C(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)c1ccccc1.O=C(Nc1ccccc1)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1
• InChI: InChI=1S/C26H24N4O.C25H22N4O.C22H25N3.C21H20F3N3O/c1-29(24-5-3-2-4-6-24)26(31)20-9-7-19(8-10-20)18-30-14-13-22-15-21(11-12-25(22)30)23-16-27-28-17-23;30-25(28-23-4-2-1-3-5-23)19-8-6-18(7-9-19)17-29-13-12-21-14-20(10-11-24(21)29)22-15-26-27-16-22;1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19;1-20(28,21(22,23)24)18-5-2-14(3-6-18)13-27-9-8-16-10-15(4-7-19(16)27)17-11-25-26-12-17/h2-12,15-17H,13-14,18H2,1H3,(H,27,28);1-11,14-16H,12-13,17H2,(H,26,27)(H,28,30);4-9,12-14H,10-11,15H2,1-3H3,(H,23,24);2-7,10-12,28H,8-9,13H2,1H3,(H,25,26)
• InChIKey: RBIPCIKXHNTVIR-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 197.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.85
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol (CID 160577511) is 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol.

What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol is CC(C)(C)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.CC(O)(c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)C(F)(F)F.CN(C(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1)c1ccccc1.O=C(Nc1ccccc1)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.

What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

The InChIKey is RBIPCIKXHNTVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O.C25H22N4O.C22H25N3.C21H20F3N3O/c1-29(24-5-3-2-4-6-24)26(31)20-9-7-19(8-10-20)18-30-14-13-22-15-21(11-12-25(22)30)23-16-27-28-17-23;30-25(28-23-4-2-1-3-5-23)19-8-6-18(7-9-19)17-29-13-12-21-14-20(10-11-24(21)29)22-15-26-27-16-22;1-22(2,3)20-7-4-16(5-8-20)15-25-11-10-18-12-17(6-9-21(18)25)19-13-23-24-14-19;1-20(28,21(22,23)24)18-5-2-14(3-6-18)13-27-9-8-16-10-15(4-7-19(16)27)17-11-25-26-12-17/h2-12,15-17H,13-14,18H2,1H3,(H,27,28);1-11,14-16H,12-13,17H2,(H,26,27)(H,28,30);4-9,12-14H,10-11,15H2,1-3H3,(H,23,24);2-7,10-12,28H,8-9,13H2,1H3,(H,25,26).

What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol?

1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 1521.85 g/mol, XLogP of 19.15, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 160577511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160577511 — identifiers, structure, computed properties (public domain)

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