2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

C25H24Cl4N2O3 — CID 19435273

About 2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate

2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (PubChem CID 19435273) has the molecular formula C25H24Cl4N2O3 and a molecular weight of 542.29 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 8-chloro-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 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
• PubChem CID: 19435273
• Molecular Formula: C25H24Cl4N2O3
• Molecular Weight: 542.29 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2,2,2-trichloroethyl 8-chloro-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]c4cc(Cl)ccc24)C3)c1
• InChI: InChI=1S/C25H24Cl4N2O3/c1-33-18-4-2-3-15(9-18)24-7-8-31(23(32)34-14-25(27,28)29)13-16(24)10-20-19-6-5-17(26)11-21(19)30-22(20)12-24/h2-6,9,11,16,30H,7-8,10,12-14H2,1H3
• InChIKey: IPVYFPIAHQTFJH-UHFFFAOYSA-N
• XLogP: 6.70
• 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	542.29
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 8-chloro-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 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate (CID 19435273) is 2,2,2-trichloroethyl 8-chloro-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 8-chloro-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 8-chloro-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]c4cc(Cl)ccc24)C3)c1.

What is the InChIKey of 2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

The InChIKey is IPVYFPIAHQTFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl4N2O3/c1-33-18-4-2-3-15(9-18)24-7-8-31(23(32)34-14-25(27,28)29)13-16(24)10-20-19-6-5-17(26)11-21(19)30-22(20)12-24/h2-6,9,11,16,30H,7-8,10,12-14H2,1H3.

What are the key properties of 2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate?

2,2,2-trichloroethyl 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate has a molecular weight of 542.29 g/mol, XLogP of 6.70, 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 8-chloro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole-2-carboxylate is sourced from PubChem (CID 19435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).