2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

C25H24Cl3N3O5 — CID 57269386

About 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (PubChem CID 57269386) has the molecular formula C25H24Cl3N3O5 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
• PubChem CID: 57269386
• Molecular Formula: C25H24Cl3N3O5
• Molecular Weight: 552.84 g/mol
• Exact Mass: 551.08
• IUPAC Name: 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
• SMILES: COc1cccc([C@]23CCN(C(=O)OCC(Cl)(Cl)Cl)CC2Cc2c([nH]c4ccc([N+](=O)[O-])cc24)C3)c1
• InChI: InChI=1S/C25H24Cl3N3O5/c1-35-18-4-2-3-15(9-18)24-7-8-30(23(32)36-14-25(26,27)28)13-16(24)10-19-20-11-17(31(33)34)5-6-21(20)29-22(19)12-24/h2-6,9,11,16,29H,7-8,10,12-14H2,1H3/t16?,24-/m1/s1
• InChIKey: CQKYWLXSXSBKPB-OODIQHKMSA-N
• XLogP: 5.95
• TPSA: 97.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (CID 57269386) is 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate is COc1cccc([C@]23CCN(C(=O)OCC(Cl)(Cl)Cl)CC2Cc2c([nH]c4ccc([N+](=O)[O-])cc24)C3)c1.

What is the InChIKey of 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The InChIKey is CQKYWLXSXSBKPB-OODIQHKMSA-N. The full InChI is InChI=1S/C25H24Cl3N3O5/c1-35-18-4-2-3-15(9-18)24-7-8-30(23(32)36-14-25(26,27)28)13-16(24)10-19-20-11-17(31(33)34)5-6-21(20)29-22(19)12-24/h2-6,9,11,16,29H,7-8,10,12-14H2,1H3/t16?,24-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate has a molecular weight of 552.84 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (4aS)-4a-(3-methoxyphenyl)-9-nitro-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate is sourced from PubChem (CID 57269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).