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

C32H32FN3O4 — CID 155284960

IUPACmethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(OC)c1
InChIInChI=1S/C32H32FN3O4/c1-18(2)29-28(23-13-8-19(30(37)40-7)15-27(23)39-6)24-16-25-20(17-34-36(25)31(38)32(3,4)5)14-26(24)35(29)22-11-9-21(33)10-12-22/h8-18H,1-7H3
InChIKeyGWOWBTQUHFKXQS-UHFFFAOYSA-N
MW541.62 g/mol
LogP7.39
Rot. Bonds5

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

methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate (PubChem CID 155284960) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate
PubChem CID155284960
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Namemethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(OC)c1
InChIInChI=1S/C32H32FN3O4/c1-18(2)29-28(23-13-8-19(30(37)40-7)15-27(23)39-6)24-16-25-20(17-34-36(25)31(38)32(3,4)5)14-26(24)35(29)22-11-9-21(33)10-12-22/h8-18H,1-7H3
InChIKeyGWOWBTQUHFKXQS-UHFFFAOYSA-N
XLogP7.39
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-Benzyl-5-[(2-cyclopentylacetyl)amino]indol-3-yl]methyl]-3-methoxybenzoic acid
CID 14626851
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-2-yl]methyl]benzoic acid
CID 155564271
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
CID 146000639
methyl 4-(3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy)-2-methyl-2H-indazole-6-carboxylate
CID 58574113
tert-butyl 13-cyclohexyl-6-[4-ethoxycarbonyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133903
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-methoxycarbonyl-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133935
13-cyclohexyl-6-[4-ethoxycarbonyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 59133960
Methyl 3-[(1-acetyl-5-methoxyindole-3-carbonyl)amino]-4-fluoro-2-methyl-5-(1-methylindazol-6-yl)benzoate
CID 141736351
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-4-fluoro-5-(1-methylindazol-6-yl)benzoic acid
CID 141736360
ethyl 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
CID 143770688
Benzyl 5-(4-fluorophenyl)-7-[(1-methoxycarbonylcyclopropyl)methyl]-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486355
[5-(4-fluorophenyl)-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-1-yl] benzoate
CID 146522134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate (CID 155284960) is methyl 4-[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 methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate is COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)c(OC)c1.
What is the InChIKey of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate?
The InChIKey is GWOWBTQUHFKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-18(2)29-28(23-13-8-19(30(37)40-7)15-27(23)39-6)24-16-25-20(17-34-36(25)31(38)32(3,4)5)14-26(24)35(29)22-11-9-21(33)10-12-22/h8-18H,1-7H3.
What are the key properties of methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate?
methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate has a molecular weight of 541.62 g/mol, XLogP of 7.39, 5 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-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate is sourced from PubChem (CID 155284960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).