6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile

C23H24N2O2 — CID 10522543

IUPAC6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
SMILESCCCCC1Cc2cc(OC)ccc2-c2c(C#N)c3ccc(OC)cc3n21
InChIInChI=1S/C23H24N2O2/c1-4-5-6-16-11-15-12-17(26-2)7-9-19(15)23-21(14-24)20-10-8-18(27-3)13-22(20)25(16)23/h7-10,12-13,16H,4-6,11H2,1-3H3
InChIKeyTYVOHEMRNQVLOQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.48
Rot. Bonds5

About 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile

6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile (PubChem CID 10522543) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile.

Molecular Properties

Compound Name6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
PubChem CID10522543
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
SMILESCCCCC1Cc2cc(OC)ccc2-c2c(C#N)c3ccc(OC)cc3n21
InChIInChI=1S/C23H24N2O2/c1-4-5-6-16-11-15-12-17(26-2)7-9-19(15)23-21(14-24)20-10-8-18(27-3)13-22(20)25(16)23/h7-10,12-13,16H,4-6,11H2,1-3H3
InChIKeyTYVOHEMRNQVLOQ-UHFFFAOYSA-N
XLogP5.48
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The IUPAC name of 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile (CID 10522543) is 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile.
What is the SMILES notation for 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The canonical SMILES for 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile is CCCCC1Cc2cc(OC)ccc2-c2c(C#N)c3ccc(OC)cc3n21.
What is the InChIKey of 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The InChIKey is TYVOHEMRNQVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-4-5-6-16-11-15-12-17(26-2)7-9-19(15)23-21(14-24)20-10-8-18(27-3)13-22(20)25(16)23/h7-10,12-13,16H,4-6,11H2,1-3H3.
What are the key properties of 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile is sourced from PubChem (CID 10522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).