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

C20H16FNO4S — CID 175257611

IUPAC3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)CC1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H16FNO4S/c21-12-5-6-17-14(7-12)11(10-27-17)9-22-16-4-2-1-3-13(16)15(8-18(23)24)19(22)20(25)26/h1-7,10,15,19H,8-9H2,(H,23,24)(H,25,26)
InChIKeyFBZRQSKOPBONPL-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.07
Rot. Bonds5

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

3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 175257611) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID175257611
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)CC1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O
InChIInChI=1S/C20H16FNO4S/c21-12-5-6-17-14(7-12)11(10-27-17)9-22-16-4-2-1-3-13(16)15(8-18(23)24)19(22)20(25)26/h1-7,10,15,19H,8-9H2,(H,23,24)(H,25,26)
InChIKeyFBZRQSKOPBONPL-UHFFFAOYSA-N
XLogP4.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 175257611) is 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)CC1c2ccccc2N(Cc2csc3ccc(F)cc23)C1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FBZRQSKOPBONPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c21-12-5-6-17-14(7-12)11(10-27-17)9-22-16-4-2-1-3-13(16)15(8-18(23)24)19(22)20(25)26/h1-7,10,15,19H,8-9H2,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid?
3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 175257611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).