3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid

C24H23N3O3 — CID 174472406

IUPAC3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OCCc1ccccc1
InChIInChI=1S/C24H23N3O3/c25-21-13-17(6-9-23(28)29)12-20(18-7-8-22-19(14-18)15-26-27-22)24(21)30-11-10-16-4-2-1-3-5-16/h1-5,7-8,12-15H,6,9-11,25H2,(H,26,27)(H,28,29)
InChIKeyCFERTAMUZQPLIP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.45
Rot. Bonds8

About 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid

3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 174472406) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID174472406
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OCCc1ccccc1
InChIInChI=1S/C24H23N3O3/c25-21-13-17(6-9-23(28)29)12-20(18-7-8-22-19(14-18)15-26-27-22)24(21)30-11-10-16-4-2-1-3-5-16/h1-5,7-8,12-15H,6,9-11,25H2,(H,26,27)(H,28,29)
InChIKeyCFERTAMUZQPLIP-UHFFFAOYSA-N
XLogP4.45
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid (CID 174472406) is 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid is Nc1cc(CCC(=O)O)cc(-c2ccc3[nH]ncc3c2)c1OCCc1ccccc1.
What is the InChIKey of 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is CFERTAMUZQPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-21-13-17(6-9-23(28)29)12-20(18-7-8-22-19(14-18)15-26-27-22)24(21)30-11-10-16-4-2-1-3-5-16/h1-5,7-8,12-15H,6,9-11,25H2,(H,26,27)(H,28,29).
What are the key properties of 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid?
3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 401.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 174472406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).