(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C127H129Cl7N14O18 — CID 160641959

About (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 160641959) has the molecular formula C127H129Cl7N14O18 and a molecular weight of 2387.68 g/mol. Its IUPAC name is (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 160641959
• Molecular Formula: C127H129Cl7N14O18
• Molecular Weight: 2387.68 g/mol
• Exact Mass: 2382.74
• IUPAC Name: (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COCCN(CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1)CCOC.COCCN(CCOC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3ccnc3)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1
• InChI: InChI=1S/C33H37Cl2N3O6.C33H37Cl2N3O5.C31H29ClN4O4.C30H26Cl2N4O3/c1-41-17-15-37(16-18-42-2)20-25(39)21-43-26-8-3-22(4-9-26)32-31-28(29-19-24(35)7-12-30(29)36-31)13-14-38(32)33(40)44-27-10-5-23(34)6-11-27;1-40-20-17-37(18-21-41-2)15-3-19-42-26-9-4-23(5-10-26)32-31-28(29-22-25(35)8-13-30(29)36-31)14-16-38(32)33(39)43-27-11-6-24(34)7-12-27;1-38-23-8-10-25(11-9-23)40-31(37)36-16-13-26-27-19-22(32)5-12-28(27)34-29(26)30(36)21-3-6-24(7-4-21)39-18-2-15-35-17-14-33-20-35;31-21-4-9-24(10-5-21)39-30(37)36-15-12-25-26-18-22(32)6-11-27(26)34-28(25)29(36)20-2-7-23(8-3-20)38-17-1-14-35-16-13-33-19-35/h3-12,19,25,32,36,39H,13-18,20-21H2,1-2H3;4-13,22,32,36H,3,14-21H2,1-2H3;3-12,14,17,19-20,30,34H,2,13,15-16,18H2,1H3;2-11,13,16,18-19,29,34H,1,12,14-15,17H2
• InChIKey: RJHIKKVJOCUJJG-UHFFFAOYSA-N
• XLogP: 26.87
• TPSA: 326.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2387.68
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 160641959) is (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCN(CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1)CCOC.COCCN(CCOC)CC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCn3ccnc3)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.

What is the InChIKey of (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is RJHIKKVJOCUJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O6.C33H37Cl2N3O5.C31H29ClN4O4.C30H26Cl2N4O3/c1-41-17-15-37(16-18-42-2)20-25(39)21-43-26-8-3-22(4-9-26)32-31-28(29-19-24(35)7-12-30(29)36-31)13-14-38(32)33(40)44-27-10-5-23(34)6-11-27;1-40-20-17-37(18-21-41-2)15-3-19-42-26-9-4-23(5-10-26)32-31-28(29-22-25(35)8-13-30(29)36-31)14-16-38(32)33(39)43-27-11-6-24(34)7-12-27;1-38-23-8-10-25(11-9-23)40-31(37)36-16-13-26-27-19-22(32)5-12-28(27)34-29(26)30(36)21-3-6-24(7-4-21)39-18-2-15-35-17-14-33-20-35;31-21-4-9-24(10-5-21)39-30(37)36-15-12-25-26-18-22(32)6-11-27(26)34-28(25)29(36)20-2-7-23(8-3-20)38-17-1-14-35-16-13-33-19-35/h3-12,19,25,32,36,39H,13-18,20-21H2,1-2H3;4-13,22,32,36H,3,14-21H2,1-2H3;3-12,14,17,19-20,30,34H,2,13,15-16,18H2,1H3;2-11,13,16,18-19,29,34H,1,12,14-15,17H2.

What are the key properties of (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2387.68 g/mol, XLogP of 26.87, 41 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 1-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 160641959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).