1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone

C24H26N2O2 — CID 57143507

About 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone

1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone (PubChem CID 57143507) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
• PubChem CID: 57143507
• Molecular Formula: C24H26N2O2
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.20
• IUPAC Name: 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone
• SMILES: COc1cccc([C@]23CCN(C(C)=O)CC2Cc2c([nH]c4ccccc24)C3)c1
• InChI: InChI=1S/C24H26N2O2/c1-16(27)26-11-10-24(17-6-5-7-19(12-17)28-2)14-23-21(13-18(24)15-26)20-8-3-4-9-22(20)25-23/h3-9,12,18,25H,10-11,13-15H2,1-2H3/t18?,24-/m1/s1
• InChIKey: OXVJTDFHJHMSTJ-VCUSLETLSA-N
• XLogP: 4.08
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone?

The IUPAC name of 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone (CID 57143507) is 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone.

What is the SMILES notation for 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone?

The canonical SMILES for 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone is COc1cccc([C@]23CCN(C(C)=O)CC2Cc2c([nH]c4ccccc24)C3)c1.

What is the InChIKey of 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone?

The InChIKey is OXVJTDFHJHMSTJ-VCUSLETLSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-16(27)26-11-10-24(17-6-5-7-19(12-17)28-2)14-23-21(13-18(24)15-26)20-8-3-4-9-22(20)25-23/h3-9,12,18,25H,10-11,13-15H2,1-2H3/t18?,24-/m1/s1.

What are the key properties of 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone?

1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS)-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]ethanone is sourced from PubChem (CID 57143507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).