[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate

C21H21N3O5 — CID 118252920

IUPAC[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CCc2occ(C(=O)Nc3ccc4nn(C)cc4c3)c2C1=O
InChIInChI=1S/C21H21N3O5/c1-12(25)29-11-21(2)7-6-17-18(19(21)26)15(10-28-17)20(27)22-14-4-5-16-13(8-14)9-24(3)23-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,27)
InChIKeyTZSREMPSYDRCKW-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.12
Rot. Bonds4

About [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate

[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate (PubChem CID 118252920) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate.

Molecular Properties

Compound Name[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate
PubChem CID118252920
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CCc2occ(C(=O)Nc3ccc4nn(C)cc4c3)c2C1=O
InChIInChI=1S/C21H21N3O5/c1-12(25)29-11-21(2)7-6-17-18(19(21)26)15(10-28-17)20(27)22-14-4-5-16-13(8-14)9-24(3)23-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,27)
InChIKeyTZSREMPSYDRCKW-UHFFFAOYSA-N
XLogP3.12
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate with MolForge

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Related Compounds

Ethyl 3-[(2-ethyl-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carbonyl)amino]benzoate
CID 16018166
2-[1-[[4-(1-Benzofuran-3-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 76070751
N-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide
CID 46942436
N-(3-acetylphenyl)-3-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide
CID 46948162
3-(1-methylpyrazol-4-yl)-N-phenyl-1-benzofuran-7-carboxamide
CID 49791305
N-(3-methoxypropyl)-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide
CID 49789756
2-methyl-N-[3-(4-methyl-1H-indazol-1-yl)propyl]furan-3-carboxamide
CID 60181802
N-[2-[2-(4-methylpiperazin-1-yl)ethyl]indazol-5-yl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118253089
Methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxofuro[3,2-c]pyridine-7-carboxylate
CID 162772282
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(5-formylfuran-2-yl)-2-hydroxybenzamide
CID 176197659
US9777020, Example 57
CID 118252758
5-methyl-N-(2-methyl-2H-indazol-5-yl)-4-oxo-4,5,6,7-tetrahydrofuro[3,2-c]pyridine-3-carboxamide
CID 118252767

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate?
The IUPAC name of [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate (CID 118252920) is [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate.
What is the SMILES notation for [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate?
The canonical SMILES for [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate is CC(=O)OCC1(C)CCc2occ(C(=O)Nc3ccc4nn(C)cc4c3)c2C1=O.
What is the InChIKey of [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate?
The InChIKey is TZSREMPSYDRCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(25)29-11-21(2)7-6-17-18(19(21)26)15(10-28-17)20(27)22-14-4-5-16-13(8-14)9-24(3)23-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,27).
What are the key properties of [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate?
[5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate has a molecular weight of 395.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[(2-methylindazol-5-yl)carbamoyl]-4-oxo-6,7-dihydro-1-benzofuran-5-yl]methyl acetate is sourced from PubChem (CID 118252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).