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

C35H38FN3O4 — CID 155317928

IUPACethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C(C)CCCOC)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C35H38FN3O4/c1-7-43-33(40)24-12-10-23(11-13-24)31-28-20-29-25(21-37-39(29)34(41)35(3,4)5)19-30(28)38(27-16-14-26(36)15-17-27)32(31)22(2)9-8-18-42-6/h10-17,19-22H,7-9,18H2,1-6H3
InChIKeyQYEUYLDTDRKBME-UHFFFAOYSA-N
MW583.70 g/mol
LogP8.18
Rot. Bonds9

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

ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155317928) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155317928
Molecular FormulaC35H38FN3O4
Molecular Weight583.70 g/mol
Exact Mass583.28
IUPAC Nameethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C(C)CCCOC)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1
InChIInChI=1S/C35H38FN3O4/c1-7-43-33(40)24-12-10-23(11-13-24)31-28-20-29-25(21-37-39(29)34(41)35(3,4)5)19-30(28)38(27-16-14-26(36)15-17-27)32(31)22(2)9-8-18-42-6/h10-17,19-22H,7-9,18H2,1-6H3
InChIKeyQYEUYLDTDRKBME-UHFFFAOYSA-N
XLogP8.18
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 146001223
CID 146001223
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
CID 145999743
CID 145999743
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
Ethyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 25099959
Methyl 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoate
CID 25100117
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
Ethyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138876
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-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155317928) is ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is CCOC(=O)c1ccc(-c2c(C(C)CCCOC)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-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is QYEUYLDTDRKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-7-43-33(40)24-12-10-23(11-13-24)31-28-20-29-25(21-37-39(29)34(41)35(3,4)5)19-30(28)38(27-16-14-26(36)15-17-27)32(31)22(2)9-8-18-42-6/h10-17,19-22H,7-9,18H2,1-6H3.
What are the key properties of ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 583.70 g/mol, XLogP of 8.18, 9 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-(5-methoxypentan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155317928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).