12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid

C24H21NO4 — CID 11523906

IUPAC12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3c4ccccc4cc(C(=O)O)n3c2c1
InChIInChI=1S/C24H21NO4/c26-23(27)16-10-11-18-19(13-16)25-20(24(28)29)12-15-8-4-5-9-17(15)22(25)21(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,26,27)(H,28,29)
InChIKeyNZWMLBHEHONATK-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.69
Rot. Bonds3

About 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid

12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid (PubChem CID 11523906) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid.

Molecular Properties

Compound Name12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
PubChem CID11523906
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3c4ccccc4cc(C(=O)O)n3c2c1
InChIInChI=1S/C24H21NO4/c26-23(27)16-10-11-18-19(13-16)25-20(24(28)29)12-15-8-4-5-9-17(15)22(25)21(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,26,27)(H,28,29)
InChIKeyNZWMLBHEHONATK-UHFFFAOYSA-N
XLogP5.69
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid?
The IUPAC name of 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid (CID 11523906) is 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid.
What is the SMILES notation for 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid?
The canonical SMILES for 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3c4ccccc4cc(C(=O)O)n3c2c1.
What is the InChIKey of 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid?
The InChIKey is NZWMLBHEHONATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c26-23(27)16-10-11-18-19(13-16)25-20(24(28)29)12-15-8-4-5-9-17(15)22(25)21(18)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,26,27)(H,28,29).
What are the key properties of 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid?
12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid is sourced from PubChem (CID 11523906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).