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

C20H15F2NO4S — CID 71190516

IUPAC3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)CC1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H15F2NO4S/c21-11-1-3-16-14(6-11)15(7-18(24)25)19(20(26)27)23(16)8-10-9-28-17-4-2-12(22)5-13(10)17/h1-6,9,15,19H,7-8H2,(H,24,25)(H,26,27)
InChIKeyVCWFTWAAVKFBJA-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.21
Rot. Bonds5

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

3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 71190516) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID71190516
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)CC1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H15F2NO4S/c21-11-1-3-16-14(6-11)15(7-18(24)25)19(20(26)27)23(16)8-10-9-28-17-4-2-12(22)5-13(10)17/h1-6,9,15,19H,7-8H2,(H,24,25)(H,26,27)
InChIKeyVCWFTWAAVKFBJA-UHFFFAOYSA-N
XLogP4.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 71190516) is 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)CC1c2cc(F)ccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is VCWFTWAAVKFBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c21-11-1-3-16-14(6-11)15(7-18(24)25)19(20(26)27)23(16)8-10-9-28-17-4-2-12(22)5-13(10)17/h1-6,9,15,19H,7-8H2,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-fluoro-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 71190516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).