ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C32H32FN3O4 — CID 155285147

IUPACethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(COC)n(-c3ccc(F)c(C)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C32H32FN3O4/c1-7-40-30(37)21-10-8-20(9-11-21)29-24-16-26-22(17-34-36(26)31(38)32(3,4)5)15-27(24)35(28(29)18-39-6)23-12-13-25(33)19(2)14-23/h8-17H,7,18H2,1-6H3
InChIKeyYLIRSWFWDQQYDA-UHFFFAOYSA-N
MW541.62 g/mol
LogP7.10
Rot. Bonds6

About ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285147) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285147
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(COC)n(-c3ccc(F)c(C)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C32H32FN3O4/c1-7-40-30(37)21-10-8-20(9-11-21)29-24-16-26-22(17-34-36(26)31(38)32(3,4)5)15-27(24)35(28(29)18-39-6)23-12-13-25(33)19(2)14-23/h8-17H,7,18H2,1-6H3
InChIKeyYLIRSWFWDQQYDA-UHFFFAOYSA-N
XLogP7.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285147) is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is CCOC(=O)c1ccc(-c2c(COC)n(-c3ccc(F)c(C)c3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.
What is the InChIKey of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is YLIRSWFWDQQYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-7-40-30(37)21-10-8-20(9-11-21)29-24-16-26-22(17-34-36(26)31(38)32(3,4)5)15-27(24)35(28(29)18-39-6)23-12-13-25(33)19(2)14-23/h8-17H,7,18H2,1-6H3.
What are the key properties of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 541.62 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).