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

C23H16N2O4 — CID 66834590

IUPAC3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid
SMILESCOc1cc2c(cc1C#CC(=O)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C23H16N2O4/c1-23(2)16-10-18(29-3)13(5-7-19(26)27)9-15(16)21(28)20-14-6-4-12(11-24)8-17(14)25-22(20)23/h4,6,8-10,25H,1-3H3,(H,26,27)
InChIKeyCDWGHAMSIVBETN-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.35
Rot. Bonds1

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

3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid (PubChem CID 66834590) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid
PubChem CID66834590
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid
SMILESCOc1cc2c(cc1C#CC(=O)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C
InChIInChI=1S/C23H16N2O4/c1-23(2)16-10-18(29-3)13(5-7-19(26)27)9-15(16)21(28)20-14-6-4-12(11-24)8-17(14)25-22(20)23/h4,6,8-10,25H,1-3H3,(H,26,27)
InChIKeyCDWGHAMSIVBETN-UHFFFAOYSA-N
XLogP3.35
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid?
The IUPAC name of 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid (CID 66834590) is 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid is COc1cc2c(cc1C#CC(=O)O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C.
What is the InChIKey of 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid?
The InChIKey is CDWGHAMSIVBETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c1-23(2)16-10-18(29-3)13(5-7-19(26)27)9-15(16)21(28)20-14-6-4-12(11-24)8-17(14)25-22(20)23/h4,6,8-10,25H,1-3H3,(H,26,27).
What are the key properties of 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid?
3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid has a molecular weight of 384.39 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-8-methoxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)prop-2-ynoic acid is sourced from PubChem (CID 66834590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).