ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate

C22H31ClN2O3 — CID 66895355

IUPACethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CC)n(C2CCCCC2)c2cc(Cl)c(O)c(CN(C)C)c12
InChIInChI=1S/C22H31ClN2O3/c1-5-17-20(22(27)28-6-2)19-15(13-24(3)4)21(26)16(23)12-18(19)25(17)14-10-8-7-9-11-14/h12,14,26H,5-11,13H2,1-4H3
InChIKeyZIVZRNQZNHVVGT-UHFFFAOYSA-N
MW406.95 g/mol
LogP5.31
Rot. Bonds6

About ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate

ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate (PubChem CID 66895355) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
PubChem CID66895355
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Nameethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CC)n(C2CCCCC2)c2cc(Cl)c(O)c(CN(C)C)c12
InChIInChI=1S/C22H31ClN2O3/c1-5-17-20(22(27)28-6-2)19-15(13-24(3)4)21(26)16(23)12-18(19)25(17)14-10-8-7-9-11-14/h12,14,26H,5-11,13H2,1-4H3
InChIKeyZIVZRNQZNHVVGT-UHFFFAOYSA-N
XLogP5.31
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate (CID 66895355) is ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate is CCOC(=O)c1c(CC)n(C2CCCCC2)c2cc(Cl)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate?
The InChIKey is ZIVZRNQZNHVVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-5-17-20(22(27)28-6-2)19-15(13-24(3)4)21(26)16(23)12-18(19)25(17)14-10-8-7-9-11-14/h12,14,26H,5-11,13H2,1-4H3.
What are the key properties of ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate?
ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate is sourced from PubChem (CID 66895355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).