ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate

C25H23F4N3O3 — CID 163605841

IUPACethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate
SMILESC=CCN1CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)C=C1C(=O)OCC
InChIInChI=1S/C25H23F4N3O3/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20/h3,5-10,12-14,18,34H,1,4,11,15H2,2H3
InChIKeyHBRUKFHAHBEFAM-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.48
Rot. Bonds7

About ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate

ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate (PubChem CID 163605841) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate
PubChem CID163605841
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Nameethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate
SMILESC=CCN1CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)C=C1C(=O)OCC
InChIInChI=1S/C25H23F4N3O3/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20/h3,5-10,12-14,18,34H,1,4,11,15H2,2H3
InChIKeyHBRUKFHAHBEFAM-UHFFFAOYSA-N
XLogP4.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 59437229
3-[[(3E)-5-chlorohexa-1,3,5-trien-3-yl]amino]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
CID 143372078
1-[6-bromo-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-3-yl]-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 71089872
1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 59437199
ethyl 4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxylate
CID 15980812
1-(2,3-dihydro-1H-inden-5-yloxy)-3,3-difluoro-2-[1-(4-fluorophenyl)indazol-5-yl]pent-4-en-2-ol
CID 143372109
tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate
CID 91436109
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
CID 24958734
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
CID 24958733
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrol-3-yl)ethanol
CID 141205017
1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea
CID 59251182
1-amino-1-fluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-phenylpropan-2-ol
CID 150429566

Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate?
The IUPAC name of ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate (CID 163605841) is ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate is C=CCN1CC(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)C=C1C(=O)OCC.
What is the InChIKey of ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate?
The InChIKey is HBRUKFHAHBEFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20/h3,5-10,12-14,18,34H,1,4,11,15H2,2H3.
What are the key properties of ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate?
ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate has a molecular weight of 489.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-enyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-2,3-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 163605841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).