3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid

C18H17N3O3S — CID 170858629

IUPAC3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H17N3O3S/c22-16(23)8-9-25-11-12-4-3-5-13(10-12)19-18(24)17-14-6-1-2-7-15(14)20-21-17/h1-7,10H,8-9,11H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyRQFBVVLEWXDAMG-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.52
Rot. Bonds7

About 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 170858629) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID170858629
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIInChI=1S/C18H17N3O3S/c22-16(23)8-9-25-11-12-4-3-5-13(10-12)19-18(24)17-14-6-1-2-7-15(14)20-21-17/h1-7,10H,8-9,11H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyRQFBVVLEWXDAMG-UHFFFAOYSA-N
XLogP3.52
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-indazole-3-carbonylamino)phenyl]acetic acid
CID 170858284
N-(3-acetamidophenyl)-1H-indazole-3-carboxamide
CID 9114494
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-(3-cyanophenyl)-1H-indazole-3-carboxamide
CID 40711329
N-[3-(2,2-dimethylpropanoylamino)phenyl]-1H-indazole-3-carboxamide
CID 30694461
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
2-amino-3-[3-[(5-fluoro-1H-indazole-3-carbonyl)amino]phenyl]propanoic acid
CID 167989101
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
2-fluoro-5-(1H-indazole-3-carbonylamino)benzoic acid
CID 170858296
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
CID 154796255

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid (CID 170858629) is 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(NC(=O)c2n[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is RQFBVVLEWXDAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-16(23)8-9-25-11-12-4-3-5-13(10-12)19-18(24)17-14-6-1-2-7-15(14)20-21-17/h1-7,10H,8-9,11H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-indazole-3-carbonylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 170858629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).