2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C64H82Cl2N8O6 — CID 159078330

About 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 159078330) has the molecular formula C64H82Cl2N8O6 and a molecular weight of 1130.32 g/mol. Its IUPAC name is 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 159078330
• Molecular Formula: C64H82Cl2N8O6
• Molecular Weight: 1130.32 g/mol
• Exact Mass: 1128.57
• IUPAC Name: 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1
• InChI: InChI=1S/C33H45ClN4O3.C31H37ClN4O3/c1-24(2)23-41-33(39)38-16-14-28-29-22-26(34)10-13-30(29)35-31(28)32(38)25-8-11-27(12-9-25)40-21-7-5-4-6-15-37-19-17-36(3)18-20-37;1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35/h8-13,22,24,32,35H,4-7,14-21,23H2,1-3H3;7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3
• InChIKey: KANLFPOHPGNVCC-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 133.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.32
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 159078330) is 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.

What is the InChIKey of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KANLFPOHPGNVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O3.C31H37ClN4O3/c1-24(2)23-41-33(39)38-16-14-28-29-22-26(34)10-13-30(29)35-31(28)32(38)25-8-11-27(12-9-25)40-21-7-5-4-6-15-37-19-17-36(3)18-20-37;1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35/h8-13,22,24,32,35H,4-7,14-21,23H2,1-3H3;7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3.

What are the key properties of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1130.32 g/mol, XLogP of 14.15, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 159078330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).