(4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H34Cl2N4O5 — CID 49834346

About (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 49834346) has the molecular formula C33H34Cl2N4O5 and a molecular weight of 637.50 g/mol. Its IUPAC name is (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 49834346
• Molecular Formula: C33H34Cl2N4O5
• Molecular Weight: 637.50 g/mol
• Exact Mass: 636.19
• IUPAC Name: (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)N1CCN(CC1)CC(COC2=CC=C(C=C2)C3C4=C(CCN3C(=O)OC5=CC=C(C=C5)Cl)C6=C(N4)C=CC(=C6)Cl)O
• InChI: InChI=1S/C33H34Cl2N4O5/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-24(35)6-11-30(29)36-31)12-13-39(32)33(42)44-27-9-4-23(34)5-10-27/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3
• InChIKey: OWDUNPJCFRHFGN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: 970

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 49834346) is (4-chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCN(CC1)CC(COC2=CC=C(C=C2)C3C4=C(CCN3C(=O)OC5=CC=C(C=C5)Cl)C6=C(N4)C=CC(=C6)Cl)O.

What is the InChIKey of (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is OWDUNPJCFRHFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O5/c1-21(40)38-16-14-37(15-17-38)19-25(41)20-43-26-7-2-22(3-8-26)32-31-28(29-18-24(35)6-11-30(29)36-31)12-13-39(32)33(42)44-27-9-4-23(34)5-10-27/h2-11,18,25,32,36,41H,12-17,19-20H2,1H3.

What are the key properties of (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 637.50 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-Chlorophenyl) 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 49834346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).