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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Related Compounds

2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87855003
(5-chlorothiophen-2-yl)-(6-fluoro-5-hydroxy-2-methylindol-1-yl)methanone
CID 141206563
(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole
CID 161132175
2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]propanoic acid
CID 67244264
[1-[5-(difluoromethyl)thiophene-2-carbonyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl] acetate
CID 151228627
N-butyl-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485228
[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
CID 87854276
3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69487257
(2R)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485260
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91308619
tert-butyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetate
CID 91005179
2-[1-(5-chlorothiophene-2-carbonyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid;(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-fluoro-4-methoxyaniline;2-(4-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid;(3-fluoro-4-methoxyphenyl)hydrazine;4-oxopentanoic acid;2-trimethylsilylethyl 2-(6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 158815427

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).