2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde

C16H11ClFNO3S — CID 88938751

IUPAC2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
SMILESCc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H11ClFNO3S/c1-8-9(4-5-20)10-6-13(21)11(18)7-12(10)19(8)16(22)14-2-3-15(17)23-14/h2-3,5-7,21H,4H2,1H3
InChIKeyAYIUJWNWMVEKBB-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.94
Rot. Bonds3

About 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde

2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde (PubChem CID 88938751) has the molecular formula C16H11ClFNO3S and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
PubChem CID88938751
Molecular FormulaC16H11ClFNO3S
Molecular Weight351.79 g/mol
Exact Mass351.01
IUPAC Name2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
SMILESCc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H11ClFNO3S/c1-8-9(4-5-20)10-6-13(21)11(18)7-12(10)19(8)16(22)14-2-3-15(17)23-14/h2-3,5-7,21H,4H2,1H3
InChIKeyAYIUJWNWMVEKBB-UHFFFAOYSA-N
XLogP3.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde (CID 88938751) is 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde is Cc1c(CC=O)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
The InChIKey is AYIUJWNWMVEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3S/c1-8-9(4-5-20)10-6-13(21)11(18)7-12(10)19(8)16(22)14-2-3-15(17)23-14/h2-3,5-7,21H,4H2,1H3.
What are the key properties of 2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde?
2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde has a molecular weight of 351.79 g/mol, XLogP of 3.94, 3 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-hydroxy-2-methylindol-3-yl]acetaldehyde is sourced from PubChem (CID 88938751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).