(4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C112H111Cl4F2N11O18 — CID 158675382

About (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158675382) has the molecular formula C112H111Cl4F2N11O18 and a molecular weight of 2078.99 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 158675382
• Molecular Formula: C112H111Cl4F2N11O18
• Molecular Weight: 2078.99 g/mol
• Exact Mass: 2075.68
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCO)cc1.O=C(COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1)N1CCN(CCO)CC1.O=C(COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1)NCCO.O=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCO)cc1
• InChI: InChI=1S/C32H32ClFN4O5.C28H25ClFN3O5.C27H25ClN2O4.C25H29ClN2O4/c33-22-3-10-28-27(19-22)26-11-12-38(32(41)43-25-8-4-23(34)5-9-25)31(30(26)35-28)21-1-6-24(7-2-21)42-20-29(40)37-15-13-36(14-16-37)17-18-39;29-18-3-10-24-23(15-18)22-11-13-33(28(36)38-21-8-4-19(30)5-9-21)27(26(22)32-24)17-1-6-20(7-2-17)37-16-25(35)31-12-14-34;28-19-9-12-24-23(17-19)22-13-14-30(27(32)34-21-5-2-1-3-6-21)26(25(22)29-24)18-7-10-20(11-8-18)33-16-4-15-31;1-16(2)15-32-25(30)28-11-10-20-21-14-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)31-13-3-12-29/h1-10,19,31,35,39H,11-18,20H2;1-10,15,27,32,34H,11-14,16H2,(H,31,35);1-3,5-12,17,26,29,31H,4,13-16H2;4-9,14,16,24,27,29H,3,10-13,15H2,1-2H3
• InChIKey: IELHTLAUGVZJFB-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 351.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.99
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158675382) is (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCO)cc1.O=C(COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1)N1CCN(CCO)CC1.O=C(COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1)NCCO.O=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCO)cc1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is IELHTLAUGVZJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O5.C28H25ClFN3O5.C27H25ClN2O4.C25H29ClN2O4/c33-22-3-10-28-27(19-22)26-11-12-38(32(41)43-25-8-4-23(34)5-9-25)31(30(26)35-28)21-1-6-24(7-2-21)42-20-29(40)37-15-13-36(14-16-37)17-18-39;29-18-3-10-24-23(15-18)22-11-13-33(28(36)38-21-8-4-19(30)5-9-21)27(26(22)32-24)17-1-6-20(7-2-17)37-16-25(35)31-12-14-34;28-19-9-12-24-23(17-19)22-13-14-30(27(32)34-21-5-2-1-3-6-21)26(25(22)29-24)18-7-10-20(11-8-18)33-16-4-15-31;1-16(2)15-32-25(30)28-11-10-20-21-14-18(26)6-9-22(21)27-23(20)24(28)17-4-7-19(8-5-17)31-13-3-12-29/h1-10,19,31,35,39H,11-18,20H2;1-10,15,27,32,34H,11-14,16H2,(H,31,35);1-3,5-12,17,26,29,31H,4,13-16H2;4-9,14,16,24,27,29H,3,10-13,15H2,1-2H3.

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2078.99 g/mol, XLogP of 20.27, 27 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158675382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).