2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid

C23H20N2O4 — CID 142767141

About 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid

2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid (PubChem CID 142767141) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid
• PubChem CID: 142767141
• Molecular Formula: C23H20N2O4
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.14
• IUPAC Name: 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid
• SMILES: COc1cc2c(cc1C(C)C(=O)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
• InChI: InChI=1S/C23H20N2O4/c1-11(22(27)28)14-8-15-16(9-18(14)29-4)23(2,3)21-19(20(15)26)13-6-5-12(10-24)7-17(13)25-21/h5-9,11,25H,1-4H3,(H,27,28)
• InChIKey: IUXBMOJQEGRVEF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid?

The IUPAC name of 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid (CID 142767141) is 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid.

What is the SMILES notation for 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid?

The canonical SMILES for 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid is COc1cc2c(cc1C(C)C(=O)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.

What is the InChIKey of 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid?

The InChIKey is IUXBMOJQEGRVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-11(22(27)28)14-8-15-16(9-18(14)29-4)23(2,3)21-19(20(15)26)13-6-5-12(10-24)7-17(13)25-21/h5-9,11,25H,1-4H3,(H,27,28).

What are the key properties of 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid?

2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)propanoic acid is sourced from PubChem (CID 142767141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).