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

C21H20N2O2 — CID 10711636

IUPAC6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
SMILESCCCCC1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21
InChIInChI=1S/C21H20N2O2/c1-2-3-4-14-9-13-10-15(24)5-7-17(13)21-19(12-22)18-8-6-16(25)11-20(18)23(14)21/h5-8,10-11,14,24-25H,2-4,9H2,1H3
InChIKeyTXAANYYETSURKP-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.88
Rot. Bonds3

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

6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile (PubChem CID 10711636) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile.

Molecular Properties

Compound Name6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
PubChem CID10711636
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
SMILESCCCCC1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21
InChIInChI=1S/C21H20N2O2/c1-2-3-4-14-9-13-10-15(24)5-7-17(13)21-19(12-22)18-8-6-16(25)11-20(18)23(14)21/h5-8,10-11,14,24-25H,2-4,9H2,1H3
InChIKeyTXAANYYETSURKP-UHFFFAOYSA-N
XLogP4.88
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The IUPAC name of 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile (CID 10711636) is 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile.
What is the SMILES notation for 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The canonical SMILES for 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile is CCCCC1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21.
What is the InChIKey of 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
The InChIKey is TXAANYYETSURKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-3-4-14-9-13-10-15(24)5-7-17(13)21-19(12-22)18-8-6-16(25)11-20(18)23(14)21/h5-8,10-11,14,24-25H,2-4,9H2,1H3.
What are the key properties of 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile?
6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile has a molecular weight of 332.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,9-dihydroxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile is sourced from PubChem (CID 10711636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).