3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid

C24H22N2O4 — CID 134811232

IUPAC3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCc3ccc(-c4cccc(CO)c4)cc3)ccc21
InChIInChI=1S/C24H22N2O4/c27-15-18-2-1-3-20(12-18)19-6-4-17(5-7-19)16-30-22-8-9-23-21(13-22)14-25-26(23)11-10-24(28)29/h1-9,12-14,27H,10-11,15-16H2,(H,28,29)
InChIKeyJNALVUVJOUVFKM-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.25
Rot. Bonds8

About 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid

3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid (PubChem CID 134811232) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid
PubChem CID134811232
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(OCc3ccc(-c4cccc(CO)c4)cc3)ccc21
InChIInChI=1S/C24H22N2O4/c27-15-18-2-1-3-20(12-18)19-6-4-17(5-7-19)16-30-22-8-9-23-21(13-22)14-25-26(23)11-10-24(28)29/h1-9,12-14,27H,10-11,15-16H2,(H,28,29)
InChIKeyJNALVUVJOUVFKM-UHFFFAOYSA-N
XLogP4.25
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 73506474
CID 73506474
CID 73506263
CID 73506263
CID 73505630
CID 73505630
CID 73505832
CID 73505832
CID 73506046
CID 73506046
CID 73506047
CID 73506047
CID 73506048
CID 73506048
CID 73506260
CID 73506260
CID 73506261
CID 73506261
CID 68157252
CID 68157252
CID 134179277
CID 134179277
CID 73506265
CID 73506265

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid (CID 134811232) is 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(OCc3ccc(-c4cccc(CO)c4)cc3)ccc21.
What is the InChIKey of 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid?
The InChIKey is JNALVUVJOUVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c27-15-18-2-1-3-20(12-18)19-6-4-17(5-7-19)16-30-22-8-9-23-21(13-22)14-25-26(23)11-10-24(28)29/h1-9,12-14,27H,10-11,15-16H2,(H,28,29).
What are the key properties of 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid?
3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[3-(hydroxymethyl)phenyl]phenyl]methoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134811232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).