1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid

C14H18N2O4S — CID 106726412

IUPAC1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)21(19,20)9-8-16-11-7-5-4-6-10(11)12(15-16)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyIKDNFOIMOLYFOT-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.95
Rot. Bonds4

About 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid

1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid (PubChem CID 106726412) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
PubChem CID106726412
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)21(19,20)9-8-16-11-7-5-4-6-10(11)12(15-16)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyIKDNFOIMOLYFOT-UHFFFAOYSA-N
XLogP1.95
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-ylsulfonylethyl)indazole-3-carboxylic acid
CID 106726410
1-(3-methylsulfonylpropyl)indazole-3-carboxylic acid
CID 55158701
1-(2-tert-butylsulfonylethyl)indazol-3-amine
CID 106729521
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513
1-(5-fluoropentyl)indazole-3-carboxylic acid
CID 102334108
1-but-3-enylindazole-3-carboxylic acid
CID 18695576
1-(2-methylprop-2-enyl)indazole-3-carboxylic acid
CID 18695551
1-(2-methylidenebutyl)indazole-3-carboxylic acid
CID 66045729
1-[3-(2,2,2-trifluoroethoxy)propyl]indazole-3-carboxylic acid
CID 63106484
1-[2-(ethylamino)-2-oxoethyl]indazole-3-carboxylic acid
CID 63106286
1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
CID 107912892
1-[(1-methylpyrazol-4-yl)methyl]indazole-3-carboxylic acid
CID 55178017

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid (CID 106726412) is 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid is CC(C)(C)S(=O)(=O)CCn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid?
The InChIKey is IKDNFOIMOLYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,3)21(19,20)9-8-16-11-7-5-4-6-10(11)12(15-16)13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid?
1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 106726412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).