4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride

C26H24ClF3N2O — CID 21481252

IUPAC4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1Cc2c(n(-c3ccc(F)cc3)c3cccc(F)c23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H23F3N2O.ClH/c27-18-8-6-17(7-9-18)25(32)5-2-14-30-15-21-24(16-30)31(20-12-10-19(28)11-13-20)23-4-1-3-22(29)26(21)23;/h1,3-4,6-13,25,32H,2,5,14-16H2;1H
InChIKeyVJUNGYSOFYCGJA-UHFFFAOYSA-N
MW472.94 g/mol
LogP6.30
Rot. Bonds6

About 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride

4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride (PubChem CID 21481252) has the molecular formula C26H24ClF3N2O and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
PubChem CID21481252
Molecular FormulaC26H24ClF3N2O
Molecular Weight472.94 g/mol
Exact Mass472.15
IUPAC Name4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OC(CCCN1Cc2c(n(-c3ccc(F)cc3)c3cccc(F)c23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H23F3N2O.ClH/c27-18-8-6-17(7-9-18)25(32)5-2-14-30-15-21-24(16-30)31(20-12-10-19(28)11-13-20)23-4-1-3-22(29)26(21)23;/h1,3-4,6-13,25,32H,2,5,14-16H2;1H
InChIKeyVJUNGYSOFYCGJA-UHFFFAOYSA-N
XLogP6.30
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The IUPAC name of 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride (CID 21481252) is 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The canonical SMILES for 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride is Cl.OC(CCCN1Cc2c(n(-c3ccc(F)cc3)c3cccc(F)c23)C1)c1ccc(F)cc1.
What is the InChIKey of 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
The InChIKey is VJUNGYSOFYCGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O.ClH/c27-18-8-6-17(7-9-18)25(32)5-2-14-30-15-21-24(16-30)31(20-12-10-19(28)11-13-20)23-4-1-3-22(29)26(21)23;/h1,3-4,6-13,25,32H,2,5,14-16H2;1H.
What are the key properties of 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride?
4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride has a molecular weight of 472.94 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 21481252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).