2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol

C30H28F4N4O — CID 24962380

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H28F4N4O/c31-23-9-11-24(12-10-23)38-27-13-8-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-7-2-1-6-25(26)28)17-5-16-36-14-3-4-15-36/h1-2,6-13,18-20,39H,3-5,14-17H2
InChIKeyDLSNNEBBKOAZAZ-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.40
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol (PubChem CID 24962380) has the molecular formula C30H28F4N4O and a molecular weight of 536.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol
PubChem CID24962380
Molecular FormulaC30H28F4N4O
Molecular Weight536.57 g/mol
Exact Mass536.22
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C30H28F4N4O/c31-23-9-11-24(12-10-23)38-27-13-8-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-7-2-1-6-25(26)28)17-5-16-36-14-3-4-15-36/h1-2,6-13,18-20,39H,3-5,14-17H2
InChIKeyDLSNNEBBKOAZAZ-UHFFFAOYSA-N
XLogP6.40
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol (CID 24962380) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol is OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cn(CCCN2CCCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol?
The InChIKey is DLSNNEBBKOAZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O/c31-23-9-11-24(12-10-23)38-27-13-8-22(18-21(27)19-35-38)29(39,30(32,33)34)26-20-37(28-7-2-1-6-25(26)28)17-5-16-36-14-3-4-15-36/h1-2,6-13,18-20,39H,3-5,14-17H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol has a molecular weight of 536.57 g/mol, XLogP of 6.40, 7 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-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol is sourced from PubChem (CID 24962380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).