propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol

C44H41ClF6N6O6 — CID 159169060

About propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol

propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol (PubChem CID 159169060) has the molecular formula C44H41ClF6N6O6 and a molecular weight of 899.29 g/mol. Its IUPAC name is propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol.

Molecular Properties

• Compound Name: propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol
• PubChem CID: 159169060
• Molecular Formula: C44H41ClF6N6O6
• Molecular Weight: 899.29 g/mol
• Exact Mass: 898.27
• IUPAC Name: propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol
• SMILES: CC(C)OC(=O)Cl.CC(C)OC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21.Cn1cc(C(O)(c2ccc3[nH]ncc3c2)C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C22H20F3N3O3.C18H14F3N3O.C4H7ClO2/c1-13(2)31-20(29)28-18-9-8-15(10-14(18)11-26-28)21(30,22(23,24)25)17-12-27(3)19-7-5-4-6-16(17)19;1-24-10-14(13-4-2-3-5-16(13)24)17(25,18(19,20)21)12-6-7-15-11(8-12)9-22-23-15;1-3(2)7-4(5)6/h4-13,30H,1-3H3;2-10,25H,1H3,(H,22,23);3H,1-2H3
• InChIKey: KLLKMZQPTONNJC-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 149.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.29
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol?

The IUPAC name of propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol (CID 159169060) is propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol.

What is the SMILES notation for propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol?

The canonical SMILES for propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol is CC(C)OC(=O)Cl.CC(C)OC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21.Cn1cc(C(O)(c2ccc3[nH]ncc3c2)C(F)(F)F)c2ccccc21.

What is the InChIKey of propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol?

The InChIKey is KLLKMZQPTONNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3.C18H14F3N3O.C4H7ClO2/c1-13(2)31-20(29)28-18-9-8-15(10-14(18)11-26-28)21(30,22(23,24)25)17-12-27(3)19-7-5-4-6-16(17)19;1-24-10-14(13-4-2-3-5-16(13)24)17(25,18(19,20)21)12-6-7-15-11(8-12)9-22-23-15;1-3(2)7-4(5)6/h4-13,30H,1-3H3;2-10,25H,1H3,(H,22,23);3H,1-2H3.

What are the key properties of propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol?

propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol has a molecular weight of 899.29 g/mol, XLogP of 10.34, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl carbonochloridate;propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate;2,2,2-trifluoro-1-(1H-indazol-5-yl)-1-(1-methylindol-3-yl)ethanol is sourced from PubChem (CID 159169060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).