ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride

C20H31BrClN3O3 — CID 6603352

IUPACethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC)cc12.Cl
InChIInChI=1S/C20H30BrN3O3.ClH/c1-6-24(7-2)10-9-22-13-17-19(20(25)27-8-3)14-11-18(26-5)15(21)12-16(14)23(17)4;/h11-12,22H,6-10,13H2,1-5H3;1H
InChIKeyFXRYSXJAPVQKBN-UHFFFAOYSA-N
MW476.84 g/mol
LogP3.98
Rot. Bonds10

About ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride

ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride (PubChem CID 6603352) has the molecular formula C20H31BrClN3O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
PubChem CID6603352
Molecular FormulaC20H31BrClN3O3
Molecular Weight476.84 g/mol
Exact Mass475.12
IUPAC Nameethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC)cc12.Cl
InChIInChI=1S/C20H30BrN3O3.ClH/c1-6-24(7-2)10-9-22-13-17-19(20(25)27-8-3)14-11-18(26-5)15(21)12-16(14)23(17)4;/h11-12,22H,6-10,13H2,1-5H3;1H
InChIKeyFXRYSXJAPVQKBN-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride (CID 6603352) is ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CNCCN(CC)CC)n(C)c2cc(Br)c(OC)cc12.Cl.
What is the InChIKey of ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride?
The InChIKey is FXRYSXJAPVQKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3.ClH/c1-6-24(7-2)10-9-22-13-17-19(20(25)27-8-3)14-11-18(26-5)15(21)12-16(14)23(17)4;/h11-12,22H,6-10,13H2,1-5H3;1H.
What are the key properties of ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride?
ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride has a molecular weight of 476.84 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[[2-(diethylamino)ethylamino]methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride is sourced from PubChem (CID 6603352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).