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

C18H14FNO2S — CID 174557929

IUPAC1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1Cc1csc2ccc(F)cc12
InChIInChI=1S/C18H14FNO2S/c19-13-5-6-17-14(8-13)12(10-23-17)9-20-15-4-2-1-3-11(15)7-16(20)18(21)22/h1-6,8,10,16H,7,9H2,(H,21,22)
InChIKeyKWVLGENPTXYNPH-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.06
Rot. Bonds3

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

1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174557929) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID174557929
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1Cc1csc2ccc(F)cc12
InChIInChI=1S/C18H14FNO2S/c19-13-5-6-17-14(8-13)12(10-23-17)9-20-15-4-2-1-3-11(15)7-16(20)18(21)22/h1-6,8,10,16H,7,9H2,(H,21,22)
InChIKeyKWVLGENPTXYNPH-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzo[b]thiophen-3-yl)-2-(3-fluorophenylamino)acetic acid
CID 58556992
1-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-2,3-dihydroindole-2-carboxylic acid
CID 70898439
3-(Carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 71190516
3-(1-Amino-2-methoxy-2-oxoethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 174557949
3-[Amino(methylsulfonyl)methyl]-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 174572250
3-(1-Amino-2-methoxy-2-oxoethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 174572263
5-Chloro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 174572280
3-[Amino(methylsulfonyl)methyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 175257610
3-(Carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 175257611
1-[1-Benzothiophen-3-yl-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3932033
1-[1-Benzothiophen-3-yl-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4269988
1-[1-Benzothiophen-3-yl-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4305332

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 174557929) is 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1Cc1csc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KWVLGENPTXYNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c19-13-5-6-17-14(8-13)12(10-23-17)9-20-15-4-2-1-3-11(15)7-16(20)18(21)22/h1-6,8,10,16H,7,9H2,(H,21,22).
What are the key properties of 1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 4.06, 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]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174557929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).