ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride

C18H29Cl2N3O3 — CID 13181226

IUPACethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(C)[nH]c2cc(CN(C)C)c(O)c(CN(C)C)c12.Cl.Cl
InChIInChI=1S/C18H27N3O3.2ClH/c1-7-24-18(23)15-11(2)19-14-8-12(9-20(3)4)17(22)13(16(14)15)10-21(5)6;;/h8,19,22H,7,9-10H2,1-6H3;2*1H
InChIKeyYYTPRSSOEDXPAP-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.33
Rot. Bonds6

About ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride

ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride (PubChem CID 13181226) has the molecular formula C18H29Cl2N3O3 and a molecular weight of 406.35 g/mol. Its IUPAC name is ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
PubChem CID13181226
Molecular FormulaC18H29Cl2N3O3
Molecular Weight406.35 g/mol
Exact Mass405.16
IUPAC Nameethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1c(C)[nH]c2cc(CN(C)C)c(O)c(CN(C)C)c12.Cl.Cl
InChIInChI=1S/C18H27N3O3.2ClH/c1-7-24-18(23)15-11(2)19-14-8-12(9-20(3)4)17(22)13(16(14)15)10-21(5)6;;/h8,19,22H,7,9-10H2,1-6H3;2*1H
InChIKeyYYTPRSSOEDXPAP-UHFFFAOYSA-N
XLogP3.33
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134117987
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
(4-fluorophenyl)methyl 4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54079579
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 166516952
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
benzyl 6-chloro-4-[(dimethylamino)methyl]-5-hydroxy-2,7-dimethyl-1H-indole-3-carboxylate
CID 163630390
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
CID 66895355
ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate
CID 69404927

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride (CID 13181226) is ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride is CCOC(=O)c1c(C)[nH]c2cc(CN(C)C)c(O)c(CN(C)C)c12.Cl.Cl.
What is the InChIKey of ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride?
The InChIKey is YYTPRSSOEDXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.2ClH/c1-7-24-18(23)15-11(2)19-14-8-12(9-20(3)4)17(22)13(16(14)15)10-21(5)6;;/h8,19,22H,7,9-10H2,1-6H3;2*1H.
What are the key properties of ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride?
ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride has a molecular weight of 406.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 13181226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).