2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

C29H29FN2O3 — CID 118720496

IUPAC2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIInChI=1S/C29H29FN2O3/c1-34-27-17-20-14-16-31(29(33)25(20)18-28(27)35-2)15-6-5-7-21-19-32(23-12-10-22(30)11-13-23)26-9-4-3-8-24(21)26/h3-4,8-13,17-19H,5-7,14-16H2,1-2H3
InChIKeyHSLRDKQVBMJYOG-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 118720496) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID118720496
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIInChI=1S/C29H29FN2O3/c1-34-27-17-20-14-16-31(29(33)25(20)18-28(27)35-2)15-6-5-7-21-19-32(23-12-10-22(30)11-13-23)26-9-4-3-8-24(21)26/h3-4,8-13,17-19H,5-7,14-16H2,1-2H3
InChIKeyHSLRDKQVBMJYOG-UHFFFAOYSA-N
XLogP5.81
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.81
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-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 118720496) is 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(=O)N(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is HSLRDKQVBMJYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-34-27-17-20-14-16-31(29(33)25(20)18-28(27)35-2)15-6-5-7-21-19-32(23-12-10-22(30)11-13-23)26-9-4-3-8-24(21)26/h3-4,8-13,17-19H,5-7,14-16H2,1-2H3.
What are the key properties of 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 472.56 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118720496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).