2-[(1-benzylindazol-3-yl)methoxy]propanoic acid

C18H18N2O3 — CID 163783717

IUPAC2-[(1-benzylindazol-3-yl)methoxy]propanoic acid
SMILESCC(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C18H18N2O3/c1-13(18(21)22)23-12-16-15-9-5-6-10-17(15)20(19-16)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyMQTVXFBJLFIBSA-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.07
Rot. Bonds6

About 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid

2-[(1-benzylindazol-3-yl)methoxy]propanoic acid (PubChem CID 163783717) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name2-[(1-benzylindazol-3-yl)methoxy]propanoic acid
PubChem CID163783717
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[(1-benzylindazol-3-yl)methoxy]propanoic acid
SMILESCC(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIInChI=1S/C18H18N2O3/c1-13(18(21)22)23-12-16-15-9-5-6-10-17(15)20(19-16)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyMQTVXFBJLFIBSA-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylindazol-3-yl)propanal
CID 167222160
2-[2-[(1-benzylindazol-3-yl)methoxy]ethoxy]-N-hydroxyacetamide
CID 87271676
2-(1-benzylindazol-3-yl)oxyacetamide
CID 57182784
2-[3-[(1-benzylindazol-3-yl)methoxy]propoxy]-N-hydroxy-2-methylpropanamide
CID 87271873
dipotassium;2-(1-benzylindazol-3-yl)oxypropanedioate
CID 46204253
1-benzylindazole-3-carboxylate
CID 22239042
N-[(1-benzylindazol-3-yl)methyl]thiophene-2-carboxamide
CID 53164145
(1-benzylindazol-3-yl)methanediol
CID 71016643
1-benzyl-3-(3-chloropropoxy)indazole;hydrochloride
CID 71371657
2-(1-methylindazol-3-yl)oxypropanoic acid
CID 112757766
(2S)-2-(1-methylindazol-3-yl)oxypropanoic acid
CID 124676429
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxyacetic acid
CID 23173494

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid?
The IUPAC name of 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid (CID 163783717) is 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid.
What is the SMILES notation for 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid?
The canonical SMILES for 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid is CC(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid?
The InChIKey is MQTVXFBJLFIBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(18(21)22)23-12-16-15-9-5-6-10-17(15)20(19-16)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid?
2-[(1-benzylindazol-3-yl)methoxy]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindazol-3-yl)methoxy]propanoic acid is sourced from PubChem (CID 163783717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).