1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid

C19H16FNO2S — CID 70898439

IUPAC1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)N2Cc1csc2ccc(F)cc12
InChIInChI=1S/C19H16FNO2S/c1-11-2-4-16-12(6-11)7-17(19(22)23)21(16)9-13-10-24-18-5-3-14(20)8-15(13)18/h2-6,8,10,17H,7,9H2,1H3,(H,22,23)
InChIKeyWCACGJKYKLDCFT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.36
Rot. Bonds3

About 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid

1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 70898439) has the molecular formula C19H16FNO2S and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID70898439
Molecular FormulaC19H16FNO2S
Molecular Weight341.41 g/mol
Exact Mass341.09
IUPAC Name1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)N2Cc1csc2ccc(F)cc12
InChIInChI=1S/C19H16FNO2S/c1-11-2-4-16-12(6-11)7-17(19(22)23)21(16)9-13-10-24-18-5-3-14(20)8-15(13)18/h2-6,8,10,17H,7,9H2,1H3,(H,22,23)
InChIKeyWCACGJKYKLDCFT-UHFFFAOYSA-N
XLogP4.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid (CID 70898439) is 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid is Cc1ccc2c(c1)CC(C(=O)O)N2Cc1csc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is WCACGJKYKLDCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S/c1-11-2-4-16-12(6-11)7-17(19(22)23)21(16)9-13-10-24-18-5-3-14(20)8-15(13)18/h2-6,8,10,17H,7,9H2,1H3,(H,22,23).
What are the key properties of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid?
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 70898439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).