1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C28H29FN4O2 — CID 159291834

IUPAC1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cn1
InChIInChI=1S/C28H29FN4O2/c1-28(2,34)17-32-16-21(15-31-32)26-24-11-19-13-30-14-20(19)12-25(24)33(23-5-3-22(29)4-6-23)27(26)18-7-9-35-10-8-18/h3-6,11-12,14-16,18,34H,7-10,13,17H2,1-2H3
InChIKeyLAFLXSVYRNAPST-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.23
Rot. Bonds5

About 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 159291834) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID159291834
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cn1
InChIInChI=1S/C28H29FN4O2/c1-28(2,34)17-32-16-21(15-31-32)26-24-11-19-13-30-14-20(19)12-25(24)33(23-5-3-22(29)4-6-23)27(26)18-7-9-35-10-8-18/h3-6,11-12,14-16,18,34H,7-10,13,17H2,1-2H3
InChIKeyLAFLXSVYRNAPST-UHFFFAOYSA-N
XLogP5.23
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 155318082
5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 155318031
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158042042
2-[4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanamide
CID 157297964
1-(4-fluorophenyl)-3-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;1-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;1-(4-fluorophenyl)-2-(oxan-4-yl)-3-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-5H-pyrrolo[3,4-f]indole
CID 158215353
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid
CID 161379250
1-[7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155285122
4-[2-[1-(difluoromethoxy)-2-methylpropan-2-yl]-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157357377
potassium;2,2-dimethylpropanoyl chloride;1-[5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;2-methylpropan-2-olate;oxolane
CID 160762453
CID 155734743
CID 155734743

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 159291834) is 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cn1.
What is the InChIKey of 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is LAFLXSVYRNAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-28(2,34)17-32-16-21(15-31-32)26-24-11-19-13-30-14-20(19)12-25(24)33(23-5-3-22(29)4-6-23)27(26)18-7-9-35-10-8-18/h3-6,11-12,14-16,18,34H,7-10,13,17H2,1-2H3.
What are the key properties of 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 472.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 159291834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).