acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate

C24H26ClNO6 — CID 87803026

IUPACacetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
SMILESCC(=O)Cl.CCOC(=O)c1[nH]c2ccc(OC(C)=O)cc2c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H23NO5.C2H3ClO/c1-5-26-22(25)21-20(15-6-8-16(9-7-15)27-13(2)3)18-12-17(28-14(4)24)10-11-19(18)23-21;1-2(3)4/h6-13,23H,5H2,1-4H3;1H3
InChIKeyFPIZJNJFDPISGF-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.50
Rot. Bonds6

About acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate

acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate (PubChem CID 87803026) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameacetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
PubChem CID87803026
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Nameacetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
SMILESCC(=O)Cl.CCOC(=O)c1[nH]c2ccc(OC(C)=O)cc2c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H23NO5.C2H3ClO/c1-5-26-22(25)21-20(15-6-8-16(9-7-15)27-13(2)3)18-12-17(28-14(4)24)10-11-19(18)23-21;1-2(3)4/h6-13,23H,5H2,1-4H3;1H3
InChIKeyFPIZJNJFDPISGF-UHFFFAOYSA-N
XLogP5.50
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-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 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
5-(3,4-dichlorophenoxy)-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
CID 69379961
ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
CID 69378945
ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 69379470
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
3-naphthalen-2-yl-5-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylic acid
CID 69355965
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
CID 69492242
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The IUPAC name of acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate (CID 87803026) is acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The canonical SMILES for acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate is CC(=O)Cl.CCOC(=O)c1[nH]c2ccc(OC(C)=O)cc2c1-c1ccc(OC(C)C)cc1.
What is the InChIKey of acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
The InChIKey is FPIZJNJFDPISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5.C2H3ClO/c1-5-26-22(25)21-20(15-6-8-16(9-7-15)27-13(2)3)18-12-17(28-14(4)24)10-11-19(18)23-21;1-2(3)4/h6-13,23H,5H2,1-4H3;1H3.
What are the key properties of acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate?
acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 87803026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).