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

C33H32FN3O4 — CID 155640257

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILES[2H]C1([2H])COCC([2H])([2H])C1([2H])c1c(-c2ccc(C(=O)OC)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/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/h5-12,17-19,21H,13-16H2,1-4H3/i13D2,14D2,21D
InChIKeyHIGCDPFOUYIWHQ-GQDOFENUSA-N
MW558.66 g/mol
LogP7.15
Rot. Bonds4

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155640257) has the molecular formula C33H32FN3O4 and a molecular weight of 558.66 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155640257
Molecular FormulaC33H32FN3O4
Molecular Weight558.66 g/mol
Exact Mass558.27
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILES[2H]C1([2H])COCC([2H])([2H])C1([2H])c1c(-c2ccc(C(=O)OC)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C33H32FN3O4/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/h5-12,17-19,21H,13-16H2,1-4H3/i13D2,14D2,21D
InChIKeyHIGCDPFOUYIWHQ-GQDOFENUSA-N
XLogP7.15
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-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 methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155640257) is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is [2H]C1([2H])COCC([2H])([2H])C1([2H])c1c(-c2ccc(C(=O)OC)cc2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is HIGCDPFOUYIWHQ-GQDOFENUSA-N. The full InChI is InChI=1S/C33H32FN3O4/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/h5-12,17-19,21H,13-16H2,1-4H3/i13D2,14D2,21D.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 558.66 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(3,3,4,5,5-pentadeuteriooxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155640257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).