ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate

C25H22Cl4N2O6 — CID 70306042

IUPACethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(Cl)cc2n1CC(=O)OC
InChIInChI=1S/C14H13Cl2NO4.C11H9Cl2NO2/c1-3-21-14(19)12-6-9-10(16)4-8(15)5-11(9)17(12)7-13(18)20-2;1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h4-6H,3,7H2,1-2H3;3-5,14H,2H2,1H3
InChIKeyYLUYSJSUYIOVQS-UHFFFAOYSA-N
MW588.27 g/mol
LogP6.95
Rot. Bonds6

About ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate

ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate (PubChem CID 70306042) has the molecular formula C25H22Cl4N2O6 and a molecular weight of 588.27 g/mol. Its IUPAC name is ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate
PubChem CID70306042
Molecular FormulaC25H22Cl4N2O6
Molecular Weight588.27 g/mol
Exact Mass586.02
IUPAC Nameethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(Cl)cc2n1CC(=O)OC
InChIInChI=1S/C14H13Cl2NO4.C11H9Cl2NO2/c1-3-21-14(19)12-6-9-10(16)4-8(15)5-11(9)17(12)7-13(18)20-2;1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h4-6H,3,7H2,1-2H3;3-5,14H,2H2,1H3
InChIKeyYLUYSJSUYIOVQS-UHFFFAOYSA-N
XLogP6.95
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.27
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate (CID 70306042) is ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate is CCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCOC(=O)c1cc2c(Cl)cc(Cl)cc2n1CC(=O)OC.
What is the InChIKey of ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate?
The InChIKey is YLUYSJSUYIOVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4.C11H9Cl2NO2/c1-3-21-14(19)12-6-9-10(16)4-8(15)5-11(9)17(12)7-13(18)20-2;1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h4-6H,3,7H2,1-2H3;3-5,14H,2H2,1H3.
What are the key properties of ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate?
ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate has a molecular weight of 588.27 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-1H-indole-2-carboxylate;ethyl 4,6-dichloro-1-(2-methoxy-2-oxoethyl)indole-2-carboxylate is sourced from PubChem (CID 70306042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).