ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate

C21H22ClNO3 — CID 91667514

IUPACethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1cc(C)cc(C)c1
InChIInChI=1S/C21H22ClNO3/c1-5-26-21(24)19-18(16-11-15(22)6-7-17(16)23-19)20(25-4)14-9-12(2)8-13(3)10-14/h6-11,20,23H,5H2,1-4H3
InChIKeyZALUMISHQCEWOT-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.35
Rot. Bonds5

About ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate (PubChem CID 91667514) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate
PubChem CID91667514
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Nameethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1cc(C)cc(C)c1
InChIInChI=1S/C21H22ClNO3/c1-5-26-21(24)19-18(16-11-15(22)6-7-17(16)23-19)20(25-4)14-9-12(2)8-13(3)10-14/h6-11,20,23H,5H2,1-4H3
InChIKeyZALUMISHQCEWOT-UHFFFAOYSA-N
XLogP5.35
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate (CID 91667514) is ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate?
The InChIKey is ZALUMISHQCEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-5-26-21(24)19-18(16-11-15(22)6-7-17(16)23-19)20(25-4)14-9-12(2)8-13(3)10-14/h6-11,20,23H,5H2,1-4H3.
What are the key properties of ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxymethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 91667514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).