4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid

C17H15N3O3 — CID 134157511

IUPAC4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C17H15N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-7,10H,8-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyDYAAIJBNVOTOBU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.03
Rot. Bonds5

About 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid

4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid (PubChem CID 134157511) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid
PubChem CID134157511
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C17H15N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-7,10H,8-9H2,(H,18,21)(H,19,20)(H,22,23)
InChIKeyDYAAIJBNVOTOBU-UHFFFAOYSA-N
XLogP3.03
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Mkk7-cov-3
CID 135398122
2-phenyl-N-(3-(2-phenylcyclopropyl)-1H-indazol-5-yl)acetamide
CID 16070056
Mkk7-cov-2
CID 134134408
4-(3-phenyl-1H-indazol-1-yl)butanoic acid
CID 5307487
2-phenyl-N-(3-styryl-1H-indazol-5-yl)acetamide
CID 46886304
N-(6-methyl-3-styryl-1H-indazol-5-yl)-2-phenylacetamide
CID 46886305
(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
CID 134131952
(Z)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
CID 134141730
methyl 4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoate
CID 134149620
4-[3-[5-(benzenesulfonamido)-1H-indazol-3-yl]anilino]-4-oxobutanoic acid
CID 134152243
(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
CID 134154707
N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]acetamide
CID 21877433

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid (CID 134157511) is 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1.
What is the InChIKey of 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid?
The InChIKey is DYAAIJBNVOTOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-7,10H,8-9H2,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid?
4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indazol-3-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 134157511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).