2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol

C30H26F4N4O — CID 24957616

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(N3CCCC3)cc21
InChIInChI=1S/C30H26F4N4O/c1-2-13-37-19-26(25-11-10-24(17-28(25)37)36-14-3-4-15-36)29(39,30(32,33)34)21-5-12-27-20(16-21)18-35-38(27)23-8-6-22(31)7-9-23/h2,5-12,16-19,39H,1,3-4,13-15H2
InChIKeyVJUQMUOHGMSPNH-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.70
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol (PubChem CID 24957616) has the molecular formula C30H26F4N4O and a molecular weight of 534.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol
PubChem CID24957616
Molecular FormulaC30H26F4N4O
Molecular Weight534.56 g/mol
Exact Mass534.20
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(N3CCCC3)cc21
InChIInChI=1S/C30H26F4N4O/c1-2-13-37-19-26(25-11-10-24(17-28(25)37)36-14-3-4-15-36)29(39,30(32,33)34)21-5-12-27-20(16-21)18-35-38(27)23-8-6-22(31)7-9-23/h2,5-12,16-19,39H,1,3-4,13-15H2
InChIKeyVJUQMUOHGMSPNH-UHFFFAOYSA-N
XLogP6.70
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol (CID 24957616) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccc(N3CCCC3)cc21.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol?
The InChIKey is VJUQMUOHGMSPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O/c1-2-13-37-19-26(25-11-10-24(17-28(25)37)36-14-3-4-15-36)29(39,30(32,33)34)21-5-12-27-20(16-21)18-35-38(27)23-8-6-22(31)7-9-23/h2,5-12,16-19,39H,1,3-4,13-15H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol has a molecular weight of 534.56 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enyl-6-pyrrolidin-1-ylindol-3-yl)ethanol is sourced from PubChem (CID 24957616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).