1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C122H111Br4Cl3N12O14 — CID 160733874

About 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160733874) has the molecular formula C122H111Br4Cl3N12O14 and a molecular weight of 2395.27 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160733874
• Molecular Formula: C122H111Br4Cl3N12O14
• Molecular Weight: 2395.27 g/mol
• Exact Mass: 2388.41
• IUPAC Name: 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Br)cc1.CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(=O)c2ccccc2o1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(O)cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(C)=O)cc1
• InChI: InChI=1S/C23H19ClN2O4.C20H19BrN2O2.C20H19BrN2O.2C20H19ClN2O3.C19H16Br2N2O/c1-2-29-23(28)26-10-9-14-16-11-13(24)7-8-17(16)25-21(14)22(26)20-12-18(27)15-5-3-4-6-19(15)30-20;1-12(24)23-10-9-16-17-11-14(21)5-8-18(17)22-19(16)20(23)13-3-6-15(25-2)7-4-13;1-12-3-5-14(6-4-12)20-19-16(9-10-23(20)13(2)24)17-11-15(21)7-8-18(17)22-19;1-25-14-5-3-4-12(10-14)19-18-15(8-9-23(19)20(24)26-2)16-11-13(21)6-7-17(16)22-18;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12;1-11(24)23-9-8-15-16-10-14(21)6-7-17(16)22-18(15)19(23)12-2-4-13(20)5-3-12/h3-8,11-12,22,25H,2,9-10H2,1H3;3-8,11,20,22H,9-10H2,1-2H3;3-8,11,20,22H,9-10H2,1-2H3;3-7,10-11,19,22H,8-9H2,1-2H3;3-8,11,19,22,24H,2,9-10H2,1H3;2-7,10,19,22H,8-9H2,1H3
• InChIKey: RURUUEVZDDMZAM-UHFFFAOYSA-N
• XLogP: 28.56
• TPSA: 313.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2395.27
LogP ≤ 5	28.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160733874) is 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(Br)cc1.CC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(C)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cc(=O)c2ccccc2o1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(O)cc1.COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OC)c1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(C)=O)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RURUUEVZDDMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4.C20H19BrN2O2.C20H19BrN2O.2C20H19ClN2O3.C19H16Br2N2O/c1-2-29-23(28)26-10-9-14-16-11-13(24)7-8-17(16)25-21(14)22(26)20-12-18(27)15-5-3-4-6-19(15)30-20;1-12(24)23-10-9-16-17-11-14(21)5-8-18(17)22-19(16)20(23)13-3-6-15(25-2)7-4-13;1-12-3-5-14(6-4-12)20-19-16(9-10-23(20)13(2)24)17-11-15(21)7-8-18(17)22-19;1-25-14-5-3-4-12(10-14)19-18-15(8-9-23(19)20(24)26-2)16-11-13(21)6-7-17(16)22-18;1-2-26-20(25)23-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(23)12-3-6-14(24)7-4-12;1-11(24)23-9-8-15-16-10-14(21)6-7-17(16)22-18(15)19(23)12-2-4-13(20)5-3-12/h3-8,11-12,22,25H,2,9-10H2,1H3;3-8,11,20,22H,9-10H2,1-2H3;3-8,11,20,22H,9-10H2,1-2H3;3-7,10-11,19,22H,8-9H2,1-2H3;3-8,11,19,22,24H,2,9-10H2,1H3;2-7,10,19,22H,8-9H2,1H3.

What are the key properties of 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2395.27 g/mol, XLogP of 28.56, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;1-[6-bromo-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone;ethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(4-oxochromen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160733874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).