(4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C₉₈H₈₁BrCl₅FN₈O₁₂ — CID 157331428

About (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157331428) has the molecular formula C₉₈H₈₁BrCl₅FN₈O₁₂ and a molecular weight of 1838.94 g/mol. Its IUPAC name is (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157331428
• Molecular Formula: C₉₈H₈₁BrCl₅FN₈O₁₂
• Molecular Weight: 1838.94 g/mol
• Exact Mass: 1834.36
• IUPAC Name: (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC#CCOC(=O)N1CCc2c([nH]c3cccc(Cl)c23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(Br)cc2)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H20BrClN2O3.C25H20Cl2N2O3.C25H20ClFN2O3.C23H21ClN2O3/c2*1-31-17-9-5-15(6-10-17)24-23-19(22-20(27)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(26)8-12-18;1-31-17-9-5-15(6-10-17)24-23-19(22-20(26)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(27)8-12-18;1-3-4-14-29-23(27)26-13-12-17-20-18(24)6-5-7-19(20)25-21(17)22(26)15-8-10-16(28-2)11-9-15/h3*2-12,24,28H,13-14H2,1H3;5-11,22,25H,12-14H2,1-2H3
• InChIKey: BFIFSBSHFHKUKM-UHFFFAOYSA-N
• XLogP: 24.42
• TPSA: 218.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.94
LogP ≤ 5	24.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157331428) is (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3cccc(Cl)c23)C1c1ccc(OC)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(Br)cc2)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(C2c3[nH]c4cccc(Cl)c4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BFIFSBSHFHKUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O3.C25H20Cl2N2O3.C25H20ClFN2O3.C23H21ClN2O3/c2*1-31-17-9-5-15(6-10-17)24-23-19(22-20(27)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(26)8-12-18;1-31-17-9-5-15(6-10-17)24-23-19(22-20(26)3-2-4-21(22)28-23)13-14-29(24)25(30)32-18-11-7-16(27)8-12-18;1-3-4-14-29-23(27)26-13-12-17-20-18(24)6-5-7-19(20)25-21(17)22(26)15-8-10-16(28-2)11-9-15/h3*2-12,24,28H,13-14H2,1H3;5-11,22,25H,12-14H2,1-2H3.

What are the key properties of (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1838.94 g/mol, XLogP of 24.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 5-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157331428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157331428 — identifiers, structure, computed properties (public domain)

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