[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate

C31H30FN3O4 — CID 175951405

IUPAC[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c1
InChIInChI=1S/C31H30FN3O4/c1-18(2)27-28(39-29(36)19-8-7-9-23(14-19)38-6)24-16-25-20(17-33-35(25)30(37)31(3,4)5)15-26(24)34(27)22-12-10-21(32)11-13-22/h7-18H,1-6H3
InChIKeyCHNMUCSUEZXERV-UHFFFAOYSA-N
MW527.60 g/mol
LogP7.16
Rot. Bonds5

About [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate

[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate (PubChem CID 175951405) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
PubChem CID175951405
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c1
InChIInChI=1S/C31H30FN3O4/c1-18(2)27-28(39-29(36)19-8-7-9-23(14-19)38-6)24-16-25-20(17-33-35(25)30(37)31(3,4)5)15-26(24)34(27)22-12-10-21(32)11-13-22/h7-18H,1-6H3
InChIKeyCHNMUCSUEZXERV-UHFFFAOYSA-N
XLogP7.16
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285152
methyl 4-[6-bromo-1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285090
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluoro-3-methoxyphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 168754541
1-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155383930
3-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-7-iodopyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155285199
4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
CID 166558790
5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid
CID 175358430
1-[5-(4-fluorophenyl)-7-iodo-6-(4-methyloxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
CID 155318083
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
4-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]benzoic acid
CID 175593198
sodium;bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;3-chloro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2-chloro-4-methoxycarbonylphenyl)boronic acid;1-[5-(4-fluorophenyl)-7-iodo-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne;methane;methyl 3-chloro-4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate;hydroxide
CID 159972725
5-(3,4-difluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylic acid
CID 146486286

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate?
The IUPAC name of [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate (CID 175951405) is [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate?
The canonical SMILES for [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c1.
What is the InChIKey of [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate?
The InChIKey is CHNMUCSUEZXERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-18(2)27-28(39-29(36)19-8-7-9-23(14-19)38-6)24-16-25-20(17-33-35(25)30(37)31(3,4)5)15-26(24)34(27)22-12-10-21(32)11-13-22/h7-18H,1-6H3.
What are the key properties of [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate?
[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate has a molecular weight of 527.60 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 175951405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).