ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid

C24H31ClN2O6S — CID 3060295

IUPACethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)c1c(OCC)c2ccc(Cl)cc2n1CCN(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H23ClN2O3.C7H8O3S/c1-5-22-16-13-8-7-12(18)11-14(13)20(10-9-19(3)4)15(16)17(21)23-6-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,11H,5-6,9-10H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeySMEUIVMAOMZIKD-UHFFFAOYSA-N
MW511.04 g/mol
LogP4.67
Rot. Bonds8

About ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid

ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 3060295) has the molecular formula C24H31ClN2O6S and a molecular weight of 511.04 g/mol. Its IUPAC name is ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID3060295
Molecular FormulaC24H31ClN2O6S
Molecular Weight511.04 g/mol
Exact Mass510.16
IUPAC Nameethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)c1c(OCC)c2ccc(Cl)cc2n1CCN(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H23ClN2O3.C7H8O3S/c1-5-22-16-13-8-7-12(18)11-14(13)20(10-9-19(3)4)15(16)17(21)23-6-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,11H,5-6,9-10H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeySMEUIVMAOMZIKD-UHFFFAOYSA-N
XLogP4.67
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid (CID 3060295) is ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid is CCOC(=O)c1c(OCC)c2ccc(Cl)cc2n1CCN(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is SMEUIVMAOMZIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3.C7H8O3S/c1-5-22-16-13-8-7-12(18)11-14(13)20(10-9-19(3)4)15(16)17(21)23-6-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,11H,5-6,9-10H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid?
ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 511.04 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-3-ethoxyindole-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 3060295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).