(4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C114H111Cl4FN8O21 — CID 161148621

About (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 161148621) has the molecular formula C114H111Cl4FN8O21 and a molecular weight of 2089.99 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 161148621
• Molecular Formula: C114H111Cl4FN8O21
• Molecular Weight: 2089.99 g/mol
• Exact Mass: 2086.66
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC[C@H](O)CO)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC[C@H](O)CO)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC[C@H](O)CO)cc1.O=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC[C@H](O)CO)cc1
• InChI: InChI=1S/C29H29ClN2O6.C29H29ClN2O5.C28H26ClFN2O5.C28H27ClN2O5/c1-36-21-7-9-23(10-8-21)38-29(35)32-14-12-24-25-16-19(30)4-11-26(25)31-27(24)28(32)18-2-5-22(6-3-18)37-15-13-20(34)17-33;1-18-2-7-23(8-3-18)37-29(35)32-14-12-24-25-16-20(30)6-11-26(25)31-27(24)28(32)19-4-9-22(10-5-19)36-15-13-21(34)17-33;29-18-3-10-25-24(15-18)23-11-13-32(28(35)37-22-8-4-19(30)5-9-22)27(26(23)31-25)17-1-6-21(7-2-17)36-14-12-20(34)16-33;29-19-8-11-25-24(16-19)23-12-14-31(28(34)36-22-4-2-1-3-5-22)27(26(23)30-25)18-6-9-21(10-7-18)35-15-13-20(33)17-32/h2-11,16,20,28,31,33-34H,12-15,17H2,1H3;2-11,16,21,28,31,33-34H,12-15,17H2,1H3;1-10,15,20,27,31,33-34H,11-14,16H2;1-11,16,20,27,30,32-33H,12-15,17H2/t20-,28?;21-,28?;2*20-,27?/m0000/s1
• InChIKey: UOJPQMKLYCZEMI-UKRRFWLVSA-N
• XLogP: 20.82
• TPSA: 389.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.99
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 161148621) is (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC[C@H](O)CO)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCC[C@H](O)CO)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC[C@H](O)CO)cc1.O=C(Oc1ccccc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC[C@H](O)CO)cc1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is UOJPQMKLYCZEMI-UKRRFWLVSA-N. The full InChI is InChI=1S/C29H29ClN2O6.C29H29ClN2O5.C28H26ClFN2O5.C28H27ClN2O5/c1-36-21-7-9-23(10-8-21)38-29(35)32-14-12-24-25-16-19(30)4-11-26(25)31-27(24)28(32)18-2-5-22(6-3-18)37-15-13-20(34)17-33;1-18-2-7-23(8-3-18)37-29(35)32-14-12-24-25-16-20(30)6-11-26(25)31-27(24)28(32)19-4-9-22(10-5-19)36-15-13-21(34)17-33;29-18-3-10-25-24(15-18)23-11-13-32(28(35)37-22-8-4-19(30)5-9-22)27(26(23)31-25)17-1-6-21(7-2-17)36-14-12-20(34)16-33;29-19-8-11-25-24(16-19)23-12-14-31(28(34)36-22-4-2-1-3-5-22)27(26(23)30-25)18-6-9-21(10-7-18)35-15-13-20(33)17-32/h2-11,16,20,28,31,33-34H,12-15,17H2,1H3;2-11,16,21,28,31,33-34H,12-15,17H2,1H3;1-10,15,20,27,31,33-34H,11-14,16H2;1-11,16,20,27,30,32-33H,12-15,17H2/t20-,28?;21-,28?;2*20-,27?/m0000/s1.

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2089.99 g/mol, XLogP of 20.82, 29 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methoxyphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;phenyl 6-chloro-1-[4-[(3S)-3,4-dihydroxybutoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 161148621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).