2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C23H28N2O2 — CID 56640861

IUPAC2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
InChIInChI=1S/C23H28N2O2/c1-26-22-15-19-9-13-24(17-20(19)16-23(22)27-2)11-5-6-12-25-14-10-18-7-3-4-8-21(18)25/h3-4,7-8,10,14-16H,5-6,9,11-13,17H2,1-2H3
InChIKeyHDRNEAMIVJIRBJ-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.50
Rot. Bonds7

About 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 56640861) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID56640861
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
InChIInChI=1S/C23H28N2O2/c1-26-22-15-19-9-13-24(17-20(19)16-23(22)27-2)11-5-6-12-25-14-10-18-7-3-4-8-21(18)25/h3-4,7-8,10,14-16H,5-6,9,11-13,17H2,1-2H3
InChIKeyHDRNEAMIVJIRBJ-UHFFFAOYSA-N
XLogP4.50
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 56640861) is 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2.
What is the InChIKey of 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is HDRNEAMIVJIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-26-22-15-19-9-13-24(17-20(19)16-23(22)27-2)11-5-6-12-25-14-10-18-7-3-4-8-21(18)25/h3-4,7-8,10,14-16H,5-6,9,11-13,17H2,1-2H3.
What are the key properties of 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 364.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 56640861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).