2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

C17H15ClFNO4S — CID 89140604

IUPAC2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)C3=CCC(Cl)S3)c2cc1F
InChIInChI=1S/C17H15ClFNO4S/c1-8-9(6-16(21)22)10-5-13(24-2)11(19)7-12(10)20(8)17(23)14-3-4-15(18)25-14/h3,5,7,15H,4,6H2,1-2H3,(H,21,22)
InChIKeyBXVJXCXPOLZYKH-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.95
Rot. Bonds4

About 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 89140604) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID89140604
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)C3=CCC(Cl)S3)c2cc1F
InChIInChI=1S/C17H15ClFNO4S/c1-8-9(6-16(21)22)10-5-13(24-2)11(19)7-12(10)20(8)17(23)14-3-4-15(18)25-14/h3,5,7,15H,4,6H2,1-2H3,(H,21,22)
InChIKeyBXVJXCXPOLZYKH-UHFFFAOYSA-N
XLogP3.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid (CID 89140604) is 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)C3=CCC(Cl)S3)c2cc1F.
What is the InChIKey of 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is BXVJXCXPOLZYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-8-9(6-16(21)22)10-5-13(24-2)11(19)7-12(10)20(8)17(23)14-3-4-15(18)25-14/h3,5,7,15H,4,6H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 383.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-2,3-dihydrothiophene-5-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 89140604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).