9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one

C22H19NO — CID 175807889

IUPAC9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESC#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1ccc(CC)cc1C3=O
InChIInChI=1S/C22H19NO/c1-5-13-8-10-17-16(11-13)20(24)19-15-9-7-14(6-2)12-18(15)23-21(19)22(17,3)4/h2,7-12,23H,5H2,1,3-4H3
InChIKeyOGPBIYLASSEMSM-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.58
Rot. Bonds1

About 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one

9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one (PubChem CID 175807889) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one
PubChem CID175807889
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one
SMILESC#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1ccc(CC)cc1C3=O
InChIInChI=1S/C22H19NO/c1-5-13-8-10-17-16(11-13)20(24)19-15-9-7-14(6-2)12-18(15)23-21(19)22(17,3)4/h2,7-12,23H,5H2,1,3-4H3
InChIKeyOGPBIYLASSEMSM-UHFFFAOYSA-N
XLogP4.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one (CID 175807889) is 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one is C#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1ccc(CC)cc1C3=O.
What is the InChIKey of 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
The InChIKey is OGPBIYLASSEMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-5-13-8-10-17-16(11-13)20(24)19-15-9-7-14(6-2)12-18(15)23-21(19)22(17,3)4/h2,7-12,23H,5H2,1,3-4H3.
What are the key properties of 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one?
9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one has a molecular weight of 313.40 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-ethynyl-6,6-dimethyl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 175807889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).