3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid

C14H18N2O4S — CID 66115028

IUPAC3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid
SMILESCCn1nc(CS(=O)(=O)C(C)CC(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-3-16-13-7-5-4-6-11(13)12(15-16)9-21(19,20)10(2)8-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGLCBHYPRHQBJKT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.83
Rot. Bonds6

About 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid

3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid (PubChem CID 66115028) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid
PubChem CID66115028
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid
SMILESCCn1nc(CS(=O)(=O)C(C)CC(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-3-16-13-7-5-4-6-11(13)12(15-16)9-21(19,20)10(2)8-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyGLCBHYPRHQBJKT-UHFFFAOYSA-N
XLogP1.83
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-ethylindazol-3-yl)methylsulfonyl]butan-2-amine
CID 81194765
1-(1-ethylindazol-3-yl)-4-methylhexan-2-one
CID 114981110
4-amino-1-(1-ethylindazol-3-yl)heptan-2-one
CID 116608024
1-(1-ethylindazol-3-yl)-3,4-dimethylpentan-2-ol
CID 115813657
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66113019
2-[(1-ethylindazol-3-yl)methyl]-4-methylpentan-1-ol
CID 66059172
6-amino-1-(1-ethylindazol-3-yl)-3-methylhexan-2-one
CID 116613650
2-[(1-ethylindazol-3-yl)methylsulfinyl]-2-methylpropanoic acid
CID 81227822
N-[(1-ethylindazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91841182
1-(1-ethylindazol-3-yl)-4-methylhexan-2-ol
CID 115813664
4-amino-1-(1-ethylindazol-3-yl)-4-methylpentan-2-one
CID 116581243
2-(aminomethyl)-2-[(1-ethylindazol-3-yl)methyl]butanoic acid
CID 106487389

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid (CID 66115028) is 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid is CCn1nc(CS(=O)(=O)C(C)CC(=O)O)c2ccccc21.
What is the InChIKey of 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid?
The InChIKey is GLCBHYPRHQBJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-16-13-7-5-4-6-11(13)12(15-16)9-21(19,20)10(2)8-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid?
3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylindazol-3-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66115028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).