methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate

C26H21F4N3O3 — CID 143372225

IUPACmethyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2CC(O)(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(F)(F)F)c1
InChIInChI=1S/C26H21F4N3O3/c1-36-24(34)17-2-8-22-16(12-17)10-11-32(22)15-25(35,26(28,29)30)19-3-9-23-18(13-19)14-31-33(23)21-6-4-20(27)5-7-21/h2-13,31,35H,14-15H2,1H3
InChIKeyRAJQEOHWEHGCLV-UHFFFAOYSA-N
MW499.46 g/mol
LogP5.17
Rot. Bonds5

About methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate

methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate (PubChem CID 143372225) has the molecular formula C26H21F4N3O3 and a molecular weight of 499.46 g/mol. Its IUPAC name is methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate
PubChem CID143372225
Molecular FormulaC26H21F4N3O3
Molecular Weight499.46 g/mol
Exact Mass499.15
IUPAC Namemethyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2CC(O)(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(F)(F)F)c1
InChIInChI=1S/C26H21F4N3O3/c1-36-24(34)17-2-8-22-16(12-17)10-11-32(22)15-25(35,26(28,29)30)19-3-9-23-18(13-19)14-31-33(23)21-6-4-20(27)5-7-21/h2-13,31,35H,14-15H2,1H3
InChIKeyRAJQEOHWEHGCLV-UHFFFAOYSA-N
XLogP5.17
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate?
The IUPAC name of methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate (CID 143372225) is methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate is COC(=O)c1ccc2c(ccn2CC(O)(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(F)(F)F)c1.
What is the InChIKey of methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate?
The InChIKey is RAJQEOHWEHGCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3/c1-36-24(34)17-2-8-22-16(12-17)10-11-32(22)15-25(35,26(28,29)30)19-3-9-23-18(13-19)14-31-33(23)21-6-4-20(27)5-7-21/h2-13,31,35H,14-15H2,1H3.
What are the key properties of methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate?
methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate has a molecular weight of 499.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate is sourced from PubChem (CID 143372225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).