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

C19H16FNO4S — CID 138662304

IUPAC2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc21
InChIInChI=1S/C19H16FNO4S/c20-15-2-3-17-16(9-15)14(10-21(17)11-19(22)23)8-12-1-4-18-13(7-12)5-6-26(18,24)25/h1-4,7,9-10H,5-6,8,11H2,(H,22,23)
InChIKeyYWAYTAHWKFUCNX-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.79
Rot. Bonds4

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

2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid (PubChem CID 138662304) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid
PubChem CID138662304
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Name2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc21
InChIInChI=1S/C19H16FNO4S/c20-15-2-3-17-16(9-15)14(10-21(17)11-19(22)23)8-12-1-4-18-13(7-12)5-6-26(18,24)25/h1-4,7,9-10H,5-6,8,11H2,(H,22,23)
InChIKeyYWAYTAHWKFUCNX-UHFFFAOYSA-N
XLogP2.79
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid (CID 138662304) is 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid is O=C(O)Cn1cc(Cc2ccc3c(c2)CCS3(=O)=O)c2cc(F)ccc21.
What is the InChIKey of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid?
The InChIKey is YWAYTAHWKFUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S/c20-15-2-3-17-16(9-15)14(10-21(17)11-19(22)23)8-12-1-4-18-13(7-12)5-6-26(18,24)25/h1-4,7,9-10H,5-6,8,11H2,(H,22,23).
What are the key properties of 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid?
2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-5-fluoroindol-1-yl]acetic acid is sourced from PubChem (CID 138662304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).