2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H22FNO4S — CID 138662408

IUPAC2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H22FNO4S/c1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28/h4-7,9-10H,8,11-12H2,1-3H3,(H,25,26)
InChIKeyLXQHCJJUIKXNEP-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.83
Rot. Bonds4

About 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662408) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID138662408
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H22FNO4S/c1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28/h4-7,9-10H,8,11-12H2,1-3H3,(H,25,26)
InChIKeyLXQHCJJUIKXNEP-UHFFFAOYSA-N
XLogP3.83
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662408) is 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc3c(c2)C(C)(C)CS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is LXQHCJJUIKXNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-13-16(17-10-15(23)5-6-19(17)24(13)11-21(25)26)8-14-4-7-20-18(9-14)22(2,3)12-29(20,27)28/h4-7,9-10H,8,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).