acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate

C15H16ClNO4 — CID 161410841

IUPACacetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate
SMILESCC(=O)Cl.CCOC(=O)c1cc2cccc(C(C)=O)c2[nH]1
InChIInChI=1S/C13H13NO3.C2H3ClO/c1-3-17-13(16)11-7-9-5-4-6-10(8(2)15)12(9)14-11;1-2(3)4/h4-7,14H,3H2,1-2H3;1H3
InChIKeyVVLFWVAAIOQFTE-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.32
Rot. Bonds3

About acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate

acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate (PubChem CID 161410841) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameacetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate
PubChem CID161410841
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Nameacetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate
SMILESCC(=O)Cl.CCOC(=O)c1cc2cccc(C(C)=O)c2[nH]1
InChIInChI=1S/C13H13NO3.C2H3ClO/c1-3-17-13(16)11-7-9-5-4-6-10(8(2)15)12(9)14-11;1-2(3)4/h4-7,14H,3H2,1-2H3;1H3
InChIKeyVVLFWVAAIOQFTE-UHFFFAOYSA-N
XLogP3.32
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate 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

ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
methyl 7-acetyl-1H-indole-2-carboxylate
CID 130131539
ethyl 7-(4-chlorophenyl)-1H-indole-2-carboxylate
CID 171663092
ethyl 7-(4-fluorophenyl)-1H-indole-2-carboxylate
CID 142425833
ethyl 7-prop-2-enyl-1H-indole-2-carboxylate
CID 10398931
diethyl 2-oxo-1H-quinoline-3,8-dicarboxylate
CID 6501538
ethyl 7-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 19042831
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
ethyl 7-[2-(trifluoromethoxy)phenyl]-1H-indole-2-carboxylate
CID 171663080
ethyl 7-(phenylmethoxycarbonylamino)-1H-indole-2-carboxylate
CID 86612303
diethyl 11-ethyl-4,11,18-triazapentacyclo[10.7.0.02,10.03,7.015,19]nonadeca-1(12),2(10),3(7),5,8,13,15(19),16-octaene-5,17-dicarboxylate
CID 177492288

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate?
The IUPAC name of acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate (CID 161410841) is acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate.
What is the SMILES notation for acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate?
The canonical SMILES for acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate is CC(=O)Cl.CCOC(=O)c1cc2cccc(C(C)=O)c2[nH]1.
What is the InChIKey of acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate?
The InChIKey is VVLFWVAAIOQFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3.C2H3ClO/c1-3-17-13(16)11-7-9-5-4-6-10(8(2)15)12(9)14-11;1-2(3)4/h4-7,14H,3H2,1-2H3;1H3.
What are the key properties of acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate?
acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate is sourced from PubChem (CID 161410841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).