2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

C25H24Cl3FN2O3 — CID 19435260

About 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (PubChem CID 19435260) has the molecular formula C25H24Cl3FN2O3 and a molecular weight of 525.84 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
• PubChem CID: 19435260
• Molecular Formula: C25H24Cl3FN2O3
• Molecular Weight: 525.84 g/mol
• Exact Mass: 524.08
• IUPAC Name: 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
• SMILES: COc1cccc(C23CCN(C(=O)OCC(Cl)(Cl)Cl)CC2Cc2c([nH]c4cccc(F)c24)C3)c1
• InChI: InChI=1S/C25H24Cl3FN2O3/c1-33-17-5-2-4-15(10-17)24-8-9-31(23(32)34-14-25(26,27)28)13-16(24)11-18-21(12-24)30-20-7-3-6-19(29)22(18)20/h2-7,10,16,30H,8-9,11-14H2,1H3
• InChIKey: SGEQCXMKDMOEJK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (CID 19435260) is 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-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 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate is COc1cccc(C23CCN(C(=O)OCC(Cl)(Cl)Cl)CC2Cc2c([nH]c4cccc(F)c24)C3)c1.

What is the InChIKey of 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The InChIKey is SGEQCXMKDMOEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3FN2O3/c1-33-17-5-2-4-15(10-17)24-8-9-31(23(32)34-14-25(26,27)28)13-16(24)11-18-21(12-24)30-20-7-3-6-19(29)22(18)20/h2-7,10,16,30H,8-9,11-14H2,1H3.

What are the key properties of 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate has a molecular weight of 525.84 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 10-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate is sourced from PubChem (CID 19435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).