(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate

C13H12ClNO3 — CID 86672895

IUPAC(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)Cl)c(C)n2C
InChIInChI=1S/C13H12ClNO3/c1-7-12(13(14)17)10-6-9(18-8(2)16)4-5-11(10)15(7)3/h4-6H,1-3H3
InChIKeyZLDJXVKCWFVWNM-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.79
Rot. Bonds2

About (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate

(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate (PubChem CID 86672895) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate.

Molecular Properties

Compound Name(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
PubChem CID86672895
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)c(C(=O)Cl)c(C)n2C
InChIInChI=1S/C13H12ClNO3/c1-7-12(13(14)17)10-6-9(18-8(2)16)4-5-11(10)15(7)3/h4-6H,1-3H3
InChIKeyZLDJXVKCWFVWNM-UHFFFAOYSA-N
XLogP2.79
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
CID 711025
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
[7-(diacetylamino)-8,9-dimethylcarbazol-3-yl] acetate
CID 71415857
(5-acetyloxy-3-ethoxycarbonyl-1-methylindol-2-yl)methyl-dimethylazanium chloride
CID 44662074
1-(5-methoxy-1,2-dimethylindol-3-yl)-2-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]sulfanylethanone
CID 3429472
3-amino-1-(5-methoxy-1,2-dimethylindol-3-yl)propan-1-one
CID 82118498
[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714981
(5-methyl-6,11-dioxobenzo[b]carbazol-2-yl) acetate
CID 10615565
2-methoxyethyl 5-(cyclopropanecarbonyloxy)-1,2-dimethylindole-3-carboxylate
CID 666647
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]piperidin-1-ium-4-one
CID 7370847

Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate?
The IUPAC name of (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate (CID 86672895) is (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate.
What is the SMILES notation for (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate?
The canonical SMILES for (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate is CC(=O)Oc1ccc2c(c1)c(C(=O)Cl)c(C)n2C.
What is the InChIKey of (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate?
The InChIKey is ZLDJXVKCWFVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7-12(13(14)17)10-6-9(18-8(2)16)4-5-11(10)15(7)3/h4-6H,1-3H3.
What are the key properties of (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate?
(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate has a molecular weight of 265.70 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate is sourced from PubChem (CID 86672895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).