3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid

C26H25N3O4 — CID 66844787

IUPAC3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)CC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc3[nH]ncc3c1)C2
InChIInChI=1S/C26H25N3O4/c1-32-20-5-3-16-11-21(13-18(16)12-20)33-26-22(8-15(9-23(26)27)2-7-25(30)31)17-4-6-24-19(10-17)14-28-29-24/h3-6,8-10,12,14,21H,2,7,11,13,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyOQIGGTCMIOZVQI-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.38
Rot. Bonds7

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

3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid (PubChem CID 66844787) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid
PubChem CID66844787
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)CC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc3[nH]ncc3c1)C2
InChIInChI=1S/C26H25N3O4/c1-32-20-5-3-16-11-21(13-18(16)12-20)33-26-22(8-15(9-23(26)27)2-7-25(30)31)17-4-6-24-19(10-17)14-28-29-24/h3-6,8-10,12,14,21H,2,7,11,13,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyOQIGGTCMIOZVQI-UHFFFAOYSA-N
XLogP4.38
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.38
H-Bond Donors ≤ 53
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-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid (CID 66844787) is 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid is COc1ccc2c(c1)CC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc3[nH]ncc3c1)C2.
What is the InChIKey of 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is OQIGGTCMIOZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-20-5-3-16-11-21(13-18(16)12-20)33-26-22(8-15(9-23(26)27)2-7-25(30)31)17-4-6-24-19(10-17)14-28-29-24/h3-6,8-10,12,14,21H,2,7,11,13,27H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid?
3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-(1H-indazol-5-yl)-4-[(5-methoxy-2,3-dihydro-1H-inden-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 66844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).