1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone

C25H30N2O3 — CID 56640863

IUPAC1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3cc(C(C)=O)ccc31)CC2
InChIInChI=1S/C25H30N2O3/c1-18(28)19-6-7-23-21(14-19)9-13-27(23)11-5-4-10-26-12-8-20-15-24(29-2)25(30-3)16-22(20)17-26/h6-7,9,13-16H,4-5,8,10-12,17H2,1-3H3
InChIKeyVVSUMXAACBWRKL-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.70
Rot. Bonds8

About 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone

1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone (PubChem CID 56640863) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone
PubChem CID56640863
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CCCCn1ccc3cc(C(C)=O)ccc31)CC2
InChIInChI=1S/C25H30N2O3/c1-18(28)19-6-7-23-21(14-19)9-13-27(23)11-5-4-10-26-12-8-20-15-24(29-2)25(30-3)16-22(20)17-26/h6-7,9,13-16H,4-5,8,10-12,17H2,1-3H3
InChIKeyVVSUMXAACBWRKL-UHFFFAOYSA-N
XLogP4.70
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone?
The IUPAC name of 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone (CID 56640863) is 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone?
The canonical SMILES for 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone is COc1cc2c(cc1OC)CN(CCCCn1ccc3cc(C(C)=O)ccc31)CC2.
What is the InChIKey of 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone?
The InChIKey is VVSUMXAACBWRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18(28)19-6-7-23-21(14-19)9-13-27(23)11-5-4-10-26-12-8-20-15-24(29-2)25(30-3)16-22(20)17-26/h6-7,9,13-16H,4-5,8,10-12,17H2,1-3H3.
What are the key properties of 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone?
1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone is sourced from PubChem (CID 56640863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).