(4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C108H110Cl5N13O14 — CID 158180202

About (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158180202) has the molecular formula C108H110Cl5N13O14 and a molecular weight of 1991.41 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158180202
• Molecular Formula: C108H110Cl5N13O14
• Molecular Weight: 1991.41 g/mol
• Exact Mass: 1987.67
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2CCCO2)cc1.CN(C)CC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C29H30ClN3O3.C28H26Cl2N4O3.C26H28ClN3O4.C25H26ClN3O4/c1-32(2)16-6-18-35-22-12-9-20(10-13-22)28-27-24(25-19-21(30)11-14-26(25)31-27)15-17-33(28)29(34)36-23-7-4-3-5-8-23;1-33(2)16-25(35)31-20-8-3-17(4-9-20)27-26-22(23-15-19(30)7-12-24(23)32-26)13-14-34(27)28(36)37-21-10-5-18(29)6-11-21;1-2-33-26(32)30-12-11-20-21-14-18(27)9-10-22(21)29-23(20)24(30)16-5-7-17(8-6-16)25(31)28-15-19-4-3-13-34-19;1-2-33-25(31)29-10-9-19-20-15-18(26)7-8-21(20)27-22(19)23(29)16-3-5-17(6-4-16)24(30)28-11-13-32-14-12-28/h3-5,7-14,19,28,31H,6,15-18H2,1-2H3;3-12,15,27,32H,13-14,16H2,1-2H3,(H,31,35);5-10,14,19,24,29H,2-4,11-13,15H2,1H3,(H,28,31);3-8,15,23,27H,2,9-14H2,1H3
• InChIKey: FYMKQRDZELMBQI-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 294.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.41
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158180202) is (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)N2CCOCC2)cc1.CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(C(=O)NCC2CCCO2)cc1.CN(C)CC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccccc2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is FYMKQRDZELMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3.C28H26Cl2N4O3.C26H28ClN3O4.C25H26ClN3O4/c1-32(2)16-6-18-35-22-12-9-20(10-13-22)28-27-24(25-19-21(30)11-14-26(25)31-27)15-17-33(28)29(34)36-23-7-4-3-5-8-23;1-33(2)16-25(35)31-20-8-3-17(4-9-20)27-26-22(23-15-19(30)7-12-24(23)32-26)13-14-34(27)28(36)37-21-10-5-18(29)6-11-21;1-2-33-26(32)30-12-11-20-21-14-18(27)9-10-22(21)29-23(20)24(30)16-5-7-17(8-6-16)25(31)28-15-19-4-3-13-34-19;1-2-33-25(31)29-10-9-19-20-15-18(26)7-8-21(20)27-22(19)23(29)16-3-5-17(6-4-16)24(30)28-11-13-32-14-12-28/h3-5,7-14,19,28,31H,6,15-18H2,1-2H3;3-12,15,27,32H,13-14,16H2,1-2H3,(H,31,35);5-10,14,19,24,29H,2-4,11-13,15H2,1H3,(H,28,31);3-8,15,23,27H,2,9-14H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1991.41 g/mol, XLogP of 21.65, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(morpholine-4-carbonyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158180202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).