11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

C26H23NO3 — CID 162644105

IUPAC11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCOc1ccc2c(c1)c1cc(C=O)c3c(c1n2Cc1ccccc1)C=CC(C)(C)O3
InChIInChI=1S/C26H23NO3/c1-26(2)12-11-20-24-22(13-18(16-28)25(20)30-26)21-14-19(29-3)9-10-23(21)27(24)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3
InChIKeyQVKZCPCVQHUFDP-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.85
Rot. Bonds4

About 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde

11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (PubChem CID 162644105) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
PubChem CID162644105
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
SMILESCOc1ccc2c(c1)c1cc(C=O)c3c(c1n2Cc1ccccc1)C=CC(C)(C)O3
InChIInChI=1S/C26H23NO3/c1-26(2)12-11-20-24-22(13-18(16-28)25(20)30-26)21-14-19(29-3)9-10-23(21)27(24)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3
InChIKeyQVKZCPCVQHUFDP-UHFFFAOYSA-N
XLogP5.85
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The IUPAC name of 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde (CID 162644105) is 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde.
What is the SMILES notation for 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The canonical SMILES for 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is COc1ccc2c(c1)c1cc(C=O)c3c(c1n2Cc1ccccc1)C=CC(C)(C)O3.
What is the InChIKey of 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
The InChIKey is QVKZCPCVQHUFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-26(2)12-11-20-24-22(13-18(16-28)25(20)30-26)21-14-19(29-3)9-10-23(21)27(24)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3.
What are the key properties of 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde?
11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde has a molecular weight of 397.47 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-methoxy-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde is sourced from PubChem (CID 162644105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).