3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid

C23H27N3O3 — CID 22558881

IUPAC3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21
InChIInChI=1S/C23H27N3O3/c1-26-21-9-8-16(13-17(21)14-25-26)19-11-15(7-10-22(27)28)12-20(24)23(19)29-18-5-3-2-4-6-18/h8-9,11-14,18H,2-7,10,24H2,1H3,(H,27,28)
InChIKeyPFARMXJIKSACHX-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.55
Rot. Bonds6

About 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid

3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid (PubChem CID 22558881) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
PubChem CID22558881
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21
InChIInChI=1S/C23H27N3O3/c1-26-21-9-8-16(13-17(21)14-25-26)19-11-15(7-10-22(27)28)12-20(24)23(19)29-18-5-3-2-4-6-18/h8-9,11-14,18H,2-7,10,24H2,1H3,(H,27,28)
InChIKeyPFARMXJIKSACHX-UHFFFAOYSA-N
XLogP4.55
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.55
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-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid (CID 22558881) is 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3CCCCC3)ccc21.
What is the InChIKey of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
The InChIKey is PFARMXJIKSACHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-26-21-9-8-16(13-17(21)14-25-26)19-11-15(7-10-22(27)28)12-20(24)23(19)29-18-5-3-2-4-6-18/h8-9,11-14,18H,2-7,10,24H2,1H3,(H,27,28).
What are the key properties of 3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid?
3-[3-amino-4-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.55, 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-cyclohexyloxy-5-(1-methylindazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22558881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).