12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol

C28H28N2O2 — CID 135528785

IUPAC12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol
SMILESCCCCC1Cc2cc(O)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(O)cc3n21
InChIInChI=1S/C28H28N2O2/c1-2-3-9-21-14-20-15-22(31)10-12-24(20)28-26(18-29-17-19-7-5-4-6-8-19)25-13-11-23(32)16-27(25)30(21)28/h4-8,10-13,15-16,18,21,31-32H,2-3,9,14,17H2,1H3/b29-18+
InChIKeyYJKGELOHOBRULU-RDRPBHBLSA-N
MW424.54 g/mol
LogP6.63
Rot. Bonds6

About 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol

12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol (PubChem CID 135528785) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol.

Molecular Properties

Compound Name12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol
PubChem CID135528785
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol
SMILESCCCCC1Cc2cc(O)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(O)cc3n21
InChIInChI=1S/C28H28N2O2/c1-2-3-9-21-14-20-15-22(31)10-12-24(20)28-26(18-29-17-19-7-5-4-6-8-19)25-13-11-23(32)16-27(25)30(21)28/h4-8,10-13,15-16,18,21,31-32H,2-3,9,14,17H2,1H3/b29-18+
InChIKeyYJKGELOHOBRULU-RDRPBHBLSA-N
XLogP6.63
TPSA57.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol?
The IUPAC name of 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol (CID 135528785) is 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol.
What is the SMILES notation for 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol?
The canonical SMILES for 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol is CCCCC1Cc2cc(O)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(O)cc3n21.
What is the InChIKey of 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol?
The InChIKey is YJKGELOHOBRULU-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-2-3-9-21-14-20-15-22(31)10-12-24(20)28-26(18-29-17-19-7-5-4-6-8-19)25-13-11-23(32)16-27(25)30(21)28/h4-8,10-13,15-16,18,21,31-32H,2-3,9,14,17H2,1H3/b29-18+.
What are the key properties of 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol?
12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol has a molecular weight of 424.54 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzyliminomethyl)-6-butyl-5,6-dihydroindolo[2,1-a]isoquinoline-3,9-diol is sourced from PubChem (CID 135528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).