2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid

C22H24N2O4S — CID 46890032

IUPAC2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCC(C)CCN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O4S/c1-15(2)11-12-24-22(17-8-4-6-10-20(17)29(24,27)28)18-13-23(14-21(25)26)19-9-5-3-7-16(18)19/h3-10,13,15,22H,11-12,14H2,1-2H3,(H,25,26)
InChIKeyGYHHSTMZZKYFOX-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid

2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 46890032) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
PubChem CID46890032
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCC(C)CCN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H24N2O4S/c1-15(2)11-12-24-22(17-8-4-6-10-20(17)29(24,27)28)18-13-23(14-21(25)26)19-9-5-3-7-16(18)19/h3-10,13,15,22H,11-12,14H2,1-2H3,(H,25,26)
InChIKeyGYHHSTMZZKYFOX-UHFFFAOYSA-N
XLogP3.87
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
CID 59753843
2-[3-[2-[[3-(4-fluorophenoxy)phenyl]methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
CID 59753820
2-[4-[1-(3-methylbutyl)indol-3-yl]piperidin-1-yl]benzoic acid
CID 141032395
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
N-(3-methylbutyl)-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 3888160
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
2-[3-(1,1-diphenylethyl)indol-1-yl]acetic acid
CID 58731253
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (CID 46890032) is 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is CC(C)CCN1C(c2cn(CC(=O)O)c3ccccc23)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is GYHHSTMZZKYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15(2)11-12-24-22(17-8-4-6-10-20(17)29(24,27)28)18-13-23(14-21(25)26)19-9-5-3-7-16(18)19/h3-10,13,15,22H,11-12,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 46890032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).