tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate

C28H23F4N3O3 — CID 91436109

IUPACtert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2cccc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c12
InChIInChI=1S/C28H23F4N3O3/c1-26(2,3)38-25(36)20-15-33-22-6-4-5-21(24(20)22)27(37,28(30,31)32)17-7-12-23-16(13-17)14-34-35(23)19-10-8-18(29)9-11-19/h4-15,33,37H,1-3H3
InChIKeyFYKGQMXZOOFWIM-UHFFFAOYSA-N
MW525.50 g/mol
LogP6.40
Rot. Bonds4

About tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate

tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate (PubChem CID 91436109) has the molecular formula C28H23F4N3O3 and a molecular weight of 525.50 g/mol. Its IUPAC name is tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate
PubChem CID91436109
Molecular FormulaC28H23F4N3O3
Molecular Weight525.50 g/mol
Exact Mass525.17
IUPAC Nametert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2cccc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c12
InChIInChI=1S/C28H23F4N3O3/c1-26(2,3)38-25(36)20-15-33-22-6-4-5-21(24(20)22)27(37,28(30,31)32)17-7-12-23-16(13-17)14-34-35(23)19-10-8-18(29)9-11-19/h4-15,33,37H,1-3H3
InChIKeyFYKGQMXZOOFWIM-UHFFFAOYSA-N
XLogP6.40
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate with MolForge

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Related Compounds

ethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 143372133
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-[1-(4-methylphenyl)indazol-5-yl]ethanol
CID 141157758
7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135907850
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrol-3-yl)ethanol
CID 141205017
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 59437236
1-[3-[(1R)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
CID 24961290
3-[1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-yl]benzene-1,2-diamine
CID 91060802
2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-4-yl)ethanol
CID 174540095
2-fluoro-1-(5-fluoro-1H-indol-3-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 150261735
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980493
2-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(5-methyl-1H-indol-3-yl)ethanol
CID 150915440
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
CID 24958734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate (CID 91436109) is tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c2cccc(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c12.
What is the InChIKey of tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate?
The InChIKey is FYKGQMXZOOFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O3/c1-26(2,3)38-25(36)20-15-33-22-6-4-5-21(24(20)22)27(37,28(30,31)32)17-7-12-23-16(13-17)14-34-35(23)19-10-8-18(29)9-11-19/h4-15,33,37H,1-3H3.
What are the key properties of tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate?
tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 91436109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).