1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde

C19H16ClNO3 — CID 99966920

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
SMILESCc1cc(OCC(=O)n2cc(C=O)c3ccccc32)cc(C)c1Cl
InChIInChI=1S/C19H16ClNO3/c1-12-7-15(8-13(2)19(12)20)24-11-18(23)21-9-14(10-22)16-5-3-4-6-17(16)21/h3-10H,11H2,1-2H3
InChIKeyHFXOHLJKILDQHK-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.44
Rot. Bonds4

About 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde

1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde (PubChem CID 99966920) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
PubChem CID99966920
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde
SMILESCc1cc(OCC(=O)n2cc(C=O)c3ccccc32)cc(C)c1Cl
InChIInChI=1S/C19H16ClNO3/c1-12-7-15(8-13(2)19(12)20)24-11-18(23)21-9-14(10-22)16-5-3-4-6-17(16)21/h3-10H,11H2,1-2H3
InChIKeyHFXOHLJKILDQHK-UHFFFAOYSA-N
XLogP4.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylphenoxy)acetyl]indole-3-carbaldehyde
CID 94302397
1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
CID 99971310
1-(3-methylbutanoyl)indole-3-carbaldehyde
CID 82115500
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 19173360
1-(2-methylbenzoyl)indole-3-carbaldehyde
CID 82122132
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[2-(2-methylphenoxy)acetyl]indole-3-carboxylate
CID 703715
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
1-[2-(2-bromo-4,6-dimethylphenoxy)acetyl]indole-3-carboxylic acid
CID 99967709
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 99965989
tert-butyl 3-formylindole-1-carboxylate
CID 2764519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde (CID 99966920) is 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde is Cc1cc(OCC(=O)n2cc(C=O)c3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde?
The InChIKey is HFXOHLJKILDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-12-7-15(8-13(2)19(12)20)24-11-18(23)21-9-14(10-22)16-5-3-4-6-17(16)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde?
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde has a molecular weight of 341.79 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]indole-3-carbaldehyde is sourced from PubChem (CID 99966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).