2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid

C21H20FNO4S — CID 157246591

IUPAC2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
SMILESCc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)CCS2(=O)=O
InChIInChI=1S/C21H20FNO4S/c1-12-7-20-14(5-6-28(20,26)27)8-15(12)9-17-13(2)23(11-21(24)25)19-4-3-16(22)10-18(17)19/h3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,24,25)
InChIKeyBTZQFNJYOVGSDK-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.40
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (PubChem CID 157246591) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
PubChem CID157246591
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid
SMILESCc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)CCS2(=O)=O
InChIInChI=1S/C21H20FNO4S/c1-12-7-20-14(5-6-28(20,26)27)8-15(12)9-17-13(2)23(11-21(24)25)19-4-3-16(22)10-18(17)19/h3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,24,25)
InChIKeyBTZQFNJYOVGSDK-UHFFFAOYSA-N
XLogP3.40
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.40
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-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid (CID 157246591) is 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is Cc1cc2c(cc1Cc1c(C)n(CC(=O)O)c3ccc(F)cc13)CCS2(=O)=O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is BTZQFNJYOVGSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-12-7-20-14(5-6-28(20,26)27)8-15(12)9-17-13(2)23(11-21(24)25)19-4-3-16(22)10-18(17)19/h3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(6-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 157246591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).