4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C101H93BrCl4N14O13 — CID 157324299

About 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157324299) has the molecular formula C101H93BrCl4N14O13 and a molecular weight of 1932.66 g/mol. Its IUPAC name is 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157324299
• Molecular Formula: C101H93BrCl4N14O13
• Molecular Weight: 1932.66 g/mol
• Exact Mass: 1928.50
• IUPAC Name: 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCc2ccccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N(C)C)c1.CNc1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cn1.O=C(O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H29ClN4O3.C25H18BrClN2O4.C24H22ClN5O3.C23H24ClN3O3/c1-3-37-29(36)34-17-14-23-24-18-21(30)11-12-25(24)32-26(23)27(34)19-7-9-20(10-8-19)28(35)33(2)16-13-22-6-4-5-15-31-22;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31;1-26-23-27-12-14(13-28-23)22-21-18(19-11-15(25)3-8-20(19)29-21)9-10-30(22)24(31)33-17-6-4-16(32-2)5-7-17;1-4-30-23(29)27-11-10-17-18-13-16(24)8-9-19(18)25-20(17)21(27)14-6-5-7-15(12-14)22(28)26(2)3/h4-12,15,18,27,32H,3,13-14,16-17H2,1-2H3;1-10,13,23,28H,11-12H2,(H,30,31);3-8,11-13,22,29H,9-10H2,1-2H3,(H,26,27,28);5-9,12-13,21,25H,4,10-11H2,1-3H3
• InChIKey: BENKITXVPGDZSL-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 319.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.66
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157324299) is 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N(C)CCc2ccccn2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)N(C)C)c1.CNc1ncc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(OC)cc2)cn1.O=C(O)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BENKITXVPGDZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3.C25H18BrClN2O4.C24H22ClN5O3.C23H24ClN3O3/c1-3-37-29(36)34-17-14-23-24-18-21(30)11-12-25(24)32-26(23)27(34)19-7-9-20(10-8-19)28(35)33(2)16-13-22-6-4-5-15-31-22;26-16-5-10-21-20(13-16)19-11-12-29(25(32)33-18-8-6-17(27)7-9-18)23(22(19)28-21)14-1-3-15(4-2-14)24(30)31;1-26-23-27-12-14(13-28-23)22-21-18(19-11-15(25)3-8-20(19)29-21)9-10-30(22)24(31)33-17-6-4-16(32-2)5-7-17;1-4-30-23(29)27-11-10-17-18-13-16(24)8-9-19(18)25-20(17)21(27)14-6-5-7-15(12-14)22(28)26(2)3/h4-12,15,18,27,32H,3,13-14,16-17H2,1-2H3;1-10,13,23,28H,11-12H2,(H,30,31);3-8,11-13,22,29H,9-10H2,1-2H3,(H,26,27,28);5-9,12-13,21,25H,4,10-11H2,1-3H3.

What are the key properties of 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1932.66 g/mol, XLogP of 21.50, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoic acid;ethyl 6-chloro-1-[3-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157324299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).