4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane

C87H83F3N8O9 — CID 158420110

IUPAC4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane
SMILESC.C.C.Cn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/2C28H24FN3O3.C28H23FN2O3.3CH4/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;;;/h2*2-9,14-16,18H,10-13H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H,32,33);3*1H4
InChIKeyHAJSIXSNVZQQOM-UHFFFAOYSA-N
MW1441.66 g/mol
LogP19.70
Rot. Bonds12

About 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane

4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane (PubChem CID 158420110) has the molecular formula C87H83F3N8O9 and a molecular weight of 1441.66 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane
PubChem CID158420110
Molecular FormulaC87H83F3N8O9
Molecular Weight1441.66 g/mol
Exact Mass1440.62
IUPAC Name4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane
SMILESC.C.C.Cn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/2C28H24FN3O3.C28H23FN2O3.3CH4/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;;;/h2*2-9,14-16,18H,10-13H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H,32,33);3*1H4
InChIKeyHAJSIXSNVZQQOM-UHFFFAOYSA-N
XLogP19.70
TPSA202.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.66
LogP ≤ 519.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane (CID 158420110) is 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane is C.C.C.Cn1cc2cc3c(cc2n1)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane?
The InChIKey is HAJSIXSNVZQQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24FN3O3.C28H23FN2O3.3CH4/c1-31-16-20-14-25-23(15-24(20)30-31)26(17-2-4-19(5-3-17)28(33)34)27(18-10-12-35-13-11-18)32(25)22-8-6-21(29)7-9-22;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;;;/h2*2-9,14-16,18H,10-13H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H,32,33);3*1H4.
What are the key properties of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane?
4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane has a molecular weight of 1441.66 g/mol, XLogP of 19.70, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methane is sourced from PubChem (CID 158420110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).