ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate

C23H23BrN2O3 — CID 11340023

IUPACethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(CC3=NCCc4cc(OC)ccc43)cc12
InChIInChI=1S/C23H23BrN2O3/c1-4-29-23(27)22-13(2)26-21-12-19(24)15(10-18(21)22)11-20-17-6-5-16(28-3)9-14(17)7-8-25-20/h5-6,9-10,12,26H,4,7-8,11H2,1-3H3
InChIKeyJCHYQKJYOXVRAP-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.01
Rot. Bonds5

About ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate

ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 11340023) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID11340023
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Nameethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(CC3=NCCc4cc(OC)ccc43)cc12
InChIInChI=1S/C23H23BrN2O3/c1-4-29-23(27)22-13(2)26-21-12-19(24)15(10-18(21)22)11-20-17-6-5-16(28-3)9-14(17)7-8-25-20/h5-6,9-10,12,26H,4,7-8,11H2,1-3H3
InChIKeyJCHYQKJYOXVRAP-UHFFFAOYSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate (CID 11340023) is ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(Br)c(CC3=NCCc4cc(OC)ccc43)cc12.
What is the InChIKey of ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is JCHYQKJYOXVRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-4-29-23(27)22-13(2)26-21-12-19(24)15(10-18(21)22)11-20-17-6-5-16(28-3)9-14(17)7-8-25-20/h5-6,9-10,12,26H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate?
ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 11340023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).