3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid

C26H25N3O3 — CID 22559109

IUPAC3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)
InChIKeyULNYPYSSPODXCS-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.39
Rot. Bonds6

About 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid

3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid (PubChem CID 22559109) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid
PubChem CID22559109
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31)
InChIKeyULNYPYSSPODXCS-UHFFFAOYSA-N
XLogP4.39
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid (CID 22559109) is 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21.
What is the InChIKey of 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The InChIKey is ULNYPYSSPODXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31).
What are the key properties of 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22559109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).