2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C20H15FN2O3S — CID 67684967

IUPAC2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc2cc(-c3ccccc3)n(Cc3nc(C(=O)O)cs3)c2cc1F
InChIInChI=1S/C20H15FN2O3S/c1-26-18-8-13-7-16(12-5-3-2-4-6-12)23(17(13)9-14(18)21)10-19-22-15(11-27-19)20(24)25/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyXWVJUNVVZNKDOV-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.66
Rot. Bonds5

About 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67684967) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67684967
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc2cc(-c3ccccc3)n(Cc3nc(C(=O)O)cs3)c2cc1F
InChIInChI=1S/C20H15FN2O3S/c1-26-18-8-13-7-16(12-5-3-2-4-6-12)23(17(13)9-14(18)21)10-19-22-15(11-27-19)20(24)25/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyXWVJUNVVZNKDOV-UHFFFAOYSA-N
XLogP4.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 67684967) is 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is COc1cc2cc(-c3ccccc3)n(Cc3nc(C(=O)O)cs3)c2cc1F.
What is the InChIKey of 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XWVJUNVVZNKDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-26-18-8-13-7-16(12-5-3-2-4-6-12)23(17(13)9-14(18)21)10-19-22-15(11-27-19)20(24)25/h2-9,11H,10H2,1H3,(H,24,25).
What are the key properties of 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-5-methoxy-2-phenylindol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).