(4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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

C113H106Cl7N13O13 — CID 157243264

About (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 157243264) has the molecular formula C113H106Cl7N13O13 and a molecular weight of 2102.34 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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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: 157243264
• Molecular Formula: C113H106Cl7N13O13
• Molecular Weight: 2102.34 g/mol
• Exact Mass: 2097.59
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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: CC(C)C(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC(C)OC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)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.C28H25Cl2N3O4.C28H25Cl2N3O3/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;1-16(2)36-27(34)31-20-8-3-17(4-9-20)26-25-22(23-15-19(30)7-12-24(23)32-25)13-14-33(26)28(35)37-21-10-5-18(29)6-11-21;1-16(2)27(34)31-20-8-3-17(4-9-20)26-25-22(23-15-19(30)7-12-24(23)32-25)13-14-33(26)28(35)36-21-10-5-18(29)6-11-21/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);3-12,15-16,26,32H,13-14H2,1-2H3,(H,31,34);3-12,15-16,26,32H,13-14H2,1-2H3,(H,31,34)
• InChIKey: AVLMYLMFTCRMHT-UHFFFAOYSA-N
• XLogP: 27.21
• TPSA: 293.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.34
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 157243264) is (4-chlorophenyl) 6-chloro-1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 CC(C)C(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.CC(C)OC(=O)Nc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 AVLMYLMFTCRMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3.C28H26Cl2N4O3.C28H25Cl2N3O4.C28H25Cl2N3O3/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;1-16(2)36-27(34)31-20-8-3-17(4-9-20)26-25-22(23-15-19(30)7-12-24(23)32-25)13-14-33(26)28(35)37-21-10-5-18(29)6-11-21;1-16(2)27(34)31-20-8-3-17(4-9-20)26-25-22(23-15-19(30)7-12-24(23)32-25)13-14-33(26)28(35)36-21-10-5-18(29)6-11-21/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);3-12,15-16,26,32H,13-14H2,1-2H3,(H,31,34);3-12,15-16,26,32H,13-14H2,1-2H3,(H,31,34).

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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 2102.34 g/mol, XLogP of 27.21, 20 rotatable bonds, 7 hydrogen bond donors, and 15 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;(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropanoylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(propan-2-yloxycarbonylamino)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 157243264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).