(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C121H120Cl7FN14O15 — CID 157168379

About (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157168379) has the molecular formula C121H120Cl7FN14O15 and a molecular weight of 2277.54 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157168379
• Molecular Formula: C121H120Cl7FN14O15
• Molecular Weight: 2277.54 g/mol
• Exact Mass: 2272.69
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCN(CC)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCN(CCO)CC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnn2)cc1
• InChI: InChI=1S/C33H36Cl2N4O4.C31H33Cl2N3O3.C29H25ClFN5O4.C28H26Cl2N2O4/c34-24-4-9-27(10-5-24)43-33(41)39-14-12-28-29-22-25(35)6-11-30(29)36-31(28)32(39)23-2-7-26(8-3-23)42-21-1-13-37-15-17-38(18-16-37)19-20-40;1-3-35(4-2)17-5-19-38-24-11-6-21(7-12-24)30-29-26(27-20-23(33)10-15-28(27)34-29)16-18-36(30)31(37)39-25-13-8-22(32)9-14-25;30-19-3-10-26-25(15-19)24-11-13-36(29(38)40-23-8-4-20(31)5-9-23)28(27(24)33-26)18-1-6-22(7-2-18)39-17-21(37)16-35-14-12-32-34-35;1-34-20-8-10-22(11-9-20)36-28(33)32-15-13-23-24-17-19(30)5-12-25(24)31-26(23)27(32)18-3-6-21(7-4-18)35-16-2-14-29/h2-11,22,32,36,40H,1,12-21H2;6-15,20,30,34H,3-5,16-19H2,1-2H3;1-10,12,14-15,21,28,33,37H,11,13,16-17H2;3-12,17,27,31H,2,13-16H2,1H3
• InChIKey: ANEHBWBRBPVNRR-UHFFFAOYSA-N
• XLogP: 25.85
• TPSA: 308.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2277.54
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157168379) is (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCN(CC)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCN(CCO)CC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)Cn2ccnn2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is ANEHBWBRBPVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O4.C31H33Cl2N3O3.C29H25ClFN5O4.C28H26Cl2N2O4/c34-24-4-9-27(10-5-24)43-33(41)39-14-12-28-29-22-25(35)6-11-30(29)36-31(28)32(39)23-2-7-26(8-3-23)42-21-1-13-37-15-17-38(18-16-37)19-20-40;1-3-35(4-2)17-5-19-38-24-11-6-21(7-12-24)30-29-26(27-20-23(33)10-15-28(27)34-29)16-18-36(30)31(37)39-25-13-8-22(32)9-14-25;30-19-3-10-26-25(15-19)24-11-13-36(29(38)40-23-8-4-20(31)5-9-23)28(27(24)33-26)18-1-6-22(7-2-18)39-17-21(37)16-35-14-12-32-34-35;1-34-20-8-10-22(11-9-20)36-28(33)32-15-13-23-24-17-19(30)5-12-25(24)31-26(23)27(32)18-3-6-21(7-4-18)35-16-2-14-29/h2-11,22,32,36,40H,1,12-21H2;6-15,20,30,34H,3-5,16-19H2,1-2H3;1-10,12,14-15,21,28,33,37H,11,13,16-17H2;3-12,17,27,31H,2,13-16H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2277.54 g/mol, XLogP of 25.85, 32 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-(diethylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157168379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).