5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole

C25H26FN3O2 — CID 146486256

IUPAC5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1
InChIInChI=1S/C25H26FN3O2/c26-20-4-6-21(7-5-20)28-22(17-8-11-30-12-9-17)13-18-14-24-19(15-23(18)28)16-27-29(24)25-3-1-2-10-31-25/h4-7,13-17,25H,1-3,8-12H2
InChIKeyRCYTXDVBGNURFD-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.71
Rot. Bonds3

About 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (PubChem CID 146486256) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
PubChem CID146486256
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1
InChIInChI=1S/C25H26FN3O2/c26-20-4-6-21(7-5-20)28-22(17-8-11-30-12-9-17)13-18-14-24-19(15-23(18)28)16-27-29(24)25-3-1-2-10-31-25/h4-7,13-17,25H,1-3,8-12H2
InChIKeyRCYTXDVBGNURFD-UHFFFAOYSA-N
XLogP5.71
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10683290, Example 25
CID 134485952
(S)-8-(1,4-Dimethyl-1H-1,2,3-triazol-5-yl)-3-methyl-6-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-3,6-dihydropyrido[2',3':4,5]pyrrolo[3,2-e]indazole
CID 137448670
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-propan-2-ylpyrido[3,2-b]indole
CID 168273940
2-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
5-[6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196482
1-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(4-fluorophenyl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196578
5-[7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118197415
US10174024, Example 27
CID 138374947
US10174024, Example 18
CID 138374945
US10174024, Example 31
CID 138374948
{[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]methyl}dimethylamine
CID 118196407
1-[3-(Dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (CID 146486256) is 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The InChIKey is RCYTXDVBGNURFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-20-4-6-21(7-5-20)28-22(17-8-11-30-12-9-17)13-18-14-24-19(15-23(18)28)16-27-29(24)25-3-1-2-10-31-25/h4-7,13-17,25H,1-3,8-12H2.
What are the key properties of 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole has a molecular weight of 419.50 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146486256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).