5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol

C27H25F3N2O — CID 12649805

IUPAC5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol
SMILESOC(CCCCN1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C27H25F3N2O/c28-19-6-4-18(5-7-19)27(33)3-1-2-14-31-16-24-23-15-21(30)10-13-25(23)32(26(24)17-31)22-11-8-20(29)9-12-22/h4-13,15,27,33H,1-3,14,16-17H2
InChIKeyXVYBFCAIQYXZTE-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.27
Rot. Bonds7

About 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol

5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol (PubChem CID 12649805) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol.

Molecular Properties

Compound Name5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol
PubChem CID12649805
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol
SMILESOC(CCCCN1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C27H25F3N2O/c28-19-6-4-18(5-7-19)27(33)3-1-2-14-31-16-24-23-15-21(30)10-13-25(23)32(26(24)17-31)22-11-8-20(29)9-12-22/h4-13,15,27,33H,1-3,14,16-17H2
InChIKeyXVYBFCAIQYXZTE-UHFFFAOYSA-N
XLogP6.27
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol?
The IUPAC name of 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol (CID 12649805) is 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol.
What is the SMILES notation for 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol?
The canonical SMILES for 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol is OC(CCCCN1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol?
The InChIKey is XVYBFCAIQYXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c28-19-6-4-18(5-7-19)27(33)3-1-2-14-31-16-24-23-15-21(30)10-13-25(23)32(26(24)17-31)22-11-8-20(29)9-12-22/h4-13,15,27,33H,1-3,14,16-17H2.
What are the key properties of 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol?
5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol has a molecular weight of 450.50 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-4-(4-fluorophenyl)-1,3-dihydropyrrolo[3,4-b]indol-2-yl]-1-(4-fluorophenyl)pentan-1-ol is sourced from PubChem (CID 12649805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).