2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline

C21H23BrN2O — CID 44586281

IUPAC2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline
SMILES[11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIInChI=1S/C21H23BrN2O/c1-25-19-6-4-17-14-24(10-8-15(17)11-19)9-2-3-16-13-23-21-7-5-18(22)12-20(16)21/h4-7,11-13,23H,2-3,8-10,14H2,1H3/i1-1
InChIKeyRFZOKJQQTZLOBO-BJUDXGSMSA-N
MW398.33 g/mol
LogP4.93
Rot. Bonds5

About 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline

2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 44586281) has the molecular formula C21H23BrN2O and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID44586281
Molecular FormulaC21H23BrN2O
Molecular Weight398.33 g/mol
Exact Mass397.11
IUPAC Name2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline
SMILES[11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIInChI=1S/C21H23BrN2O/c1-25-19-6-4-17-14-24(10-8-15(17)11-19)9-2-3-16-13-23-21-7-5-18(22)12-20(16)21/h4-7,11-13,23H,2-3,8-10,14H2,1H3/i1-1
InChIKeyRFZOKJQQTZLOBO-BJUDXGSMSA-N
XLogP4.93
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline (CID 44586281) is 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline is [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2.
What is the InChIKey of 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is RFZOKJQQTZLOBO-BJUDXGSMSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-25-19-6-4-17-14-24(10-8-15(17)11-19)9-2-3-16-13-23-21-7-5-18(22)12-20(16)21/h4-7,11-13,23H,2-3,8-10,14H2,1H3/i1-1.
What are the key properties of 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline?
2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 398.33 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-1H-indol-3-yl)propyl]-6-(111C)methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).