2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid

C18H15ClFNO4S — CID 67244264

IUPAC2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCOc1cc2c(C(C)C(=O)O)c(C)n(C(=O)c3ccc(Cl)s3)c2cc1F
InChIInChI=1S/C18H15ClFNO4S/c1-8(18(23)24)16-9(2)21(17(22)14-4-5-15(19)26-14)12-7-11(20)13(25-3)6-10(12)16/h4-8H,1-3H3,(H,23,24)
InChIKeyWSMVPPUMPOGDQB-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.69
Rot. Bonds4

About 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid

2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid (PubChem CID 67244264) has the molecular formula C18H15ClFNO4S and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid
PubChem CID67244264
Molecular FormulaC18H15ClFNO4S
Molecular Weight395.84 g/mol
Exact Mass395.04
IUPAC Name2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid
SMILESCOc1cc2c(C(C)C(=O)O)c(C)n(C(=O)c3ccc(Cl)s3)c2cc1F
InChIInChI=1S/C18H15ClFNO4S/c1-8(18(23)24)16-9(2)21(17(22)14-4-5-15(19)26-14)12-7-11(20)13(25-3)6-10(12)16/h4-8H,1-3H3,(H,23,24)
InChIKeyWSMVPPUMPOGDQB-UHFFFAOYSA-N
XLogP4.69
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid (CID 67244264) is 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid is COc1cc2c(C(C)C(=O)O)c(C)n(C(=O)c3ccc(Cl)s3)c2cc1F.
What is the InChIKey of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid?
The InChIKey is WSMVPPUMPOGDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4S/c1-8(18(23)24)16-9(2)21(17(22)14-4-5-15(19)26-14)12-7-11(20)13(25-3)6-10(12)16/h4-8H,1-3H3,(H,23,24).
What are the key properties of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid?
2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 395.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 67244264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).