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

C23H26N2O4S — CID 46890089

IUPAC2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C23H26N2O4S/c1-15(2)12-13-25-23(18-9-5-7-11-20(18)30(25,28)29)22-16(3)24(14-21(26)27)19-10-6-4-8-17(19)22/h4-11,15,23H,12-14H2,1-3H3,(H,26,27)
InChIKeyOXGFZDDVVKJKCX-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.17
Rot. Bonds6

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

2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (PubChem CID 46890089) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
PubChem CID46890089
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid
SMILESCc1c(C2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O
InChIInChI=1S/C23H26N2O4S/c1-15(2)12-13-25-23(18-9-5-7-11-20(18)30(25,28)29)22-16(3)24(14-21(26)27)19-10-6-4-8-17(19)22/h4-11,15,23H,12-14H2,1-3H3,(H,26,27)
InChIKeyOXGFZDDVVKJKCX-UHFFFAOYSA-N
XLogP4.17
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid (CID 46890089) is 2-[2-methyl-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-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is Cc1c(C2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
The InChIKey is OXGFZDDVVKJKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15(2)12-13-25-23(18-9-5-7-11-20(18)30(25,28)29)22-16(3)24(14-21(26)27)19-10-6-4-8-17(19)22/h4-11,15,23H,12-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid?
2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid has a molecular weight of 426.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-(3-methylbutyl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 46890089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).