ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C34H36FN3O4 — CID 155284966

IUPACethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(CC(C)(C)OC)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C34H36FN3O4/c1-8-42-31(39)22-11-9-21(10-12-22)30-26-18-27-23(20-36-38(27)32(40)33(2,3)4)17-28(26)37(25-15-13-24(35)14-16-25)29(30)19-34(5,6)41-7/h9-18,20H,8,19H2,1-7H3
InChIKeyLKMGXTLAJOCLTC-UHFFFAOYSA-N
MW569.68 g/mol
LogP7.62
Rot. Bonds7

About ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155284966) has the molecular formula C34H36FN3O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155284966
Molecular FormulaC34H36FN3O4
Molecular Weight569.68 g/mol
Exact Mass569.27
IUPAC Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(CC(C)(C)OC)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C34H36FN3O4/c1-8-42-31(39)22-11-9-21(10-12-22)30-26-18-27-23(20-36-38(27)32(40)33(2,3)4)17-28(26)37(25-15-13-24(35)14-16-25)29(30)19-34(5,6)41-7/h9-18,20H,8,19H2,1-7H3
InChIKeyLKMGXTLAJOCLTC-UHFFFAOYSA-N
XLogP7.62
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 146001223
CID 146001223
Ethyl 4-[1-(pyridin-4-ylmethyl)indazol-3-yl]benzoate
CID 44451896
Ethyl 4-[1-(pyridin-3-ylmethyl)indazol-3-yl]benzoate
CID 44451899
CID 145999743
CID 145999743
Ethyl 1-(4-fluorobenzyl)-3-(1-propyl-1h-indol-3-yl)-1h-pyrazole-5-carboxylate
CID 129825047
Methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-2-hydroxypropyl]indole-6-carboxylate
CID 57943466
Methyl 1-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indole-6-carboxylate
CID 57943739
Methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138776
Ethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138876
Benzyl 3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoate
CID 59152137
Methyl 4-((7-fluoro-1-(tetrahydro-2H-pyran-2-yl)pyrazolo[4,3-b]indol-4(1H)-yl)methyl)benzoate
CID 89996906
Methyl 4-fluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylate
CID 117977308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155284966) is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is CCOC(=O)c1ccc(-c2c(CC(C)(C)OC)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.
What is the InChIKey of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is LKMGXTLAJOCLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O4/c1-8-42-31(39)22-11-9-21(10-12-22)30-26-18-27-23(20-36-38(27)32(40)33(2,3)4)17-28(26)37(25-15-13-24(35)14-16-25)29(30)19-34(5,6)41-7/h9-18,20H,8,19H2,1-7H3.
What are the key properties of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 569.68 g/mol, XLogP of 7.62, 7 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-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155284966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).