1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C67H70BF2IN6O10 — CID 158911359

IUPAC1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C33H32FN3O4.C25H25FIN3O2.C8H9BO4.CH4/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h5-12,17-19,21H,13-16H2,1-4H3;4-7,12-15H,8-11H2,1-3H3;2-5,11-12H,1H3;1H4
InChIKeyJGRQESBTTQXNJS-UHFFFAOYSA-N
MW1295.04 g/mol
LogP13.25
Rot. Bonds8

About 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate

1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 158911359) has the molecular formula C67H70BF2IN6O10 and a molecular weight of 1295.04 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID158911359
Molecular FormulaC67H70BF2IN6O10
Molecular Weight1295.04 g/mol
Exact Mass1294.43
IUPAC Name1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESC.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C33H32FN3O4.C25H25FIN3O2.C8H9BO4.CH4/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h5-12,17-19,21H,13-16H2,1-4H3;4-7,12-15H,8-11H2,1-3H3;2-5,11-12H,1H3;1H4
InChIKeyJGRQESBTTQXNJS-UHFFFAOYSA-N
XLogP13.25
TPSA191.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.04
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 158911359) is 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is C.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is JGRQESBTTQXNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4.C25H25FIN3O2.C8H9BO4.CH4/c1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-13-8(10)6-2-4-7(5-3-6)9(11)12;/h5-12,17-19,21H,13-16H2,1-4H3;4-7,12-15H,8-11H2,1-3H3;2-5,11-12H,1H3;1H4.
What are the key properties of 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 1295.04 g/mol, XLogP of 13.25, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-7-iodo-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;methane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 158911359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).