(4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C35H40ClN5O5 — CID 89004340

About (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 89004340) has the molecular formula C35H40ClN5O5 and a molecular weight of 646.19 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 89004340
• Molecular Formula: C35H40ClN5O5
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.27
• IUPAC Name: (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CNCCCN1CCN(C(=O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(OC)cc3)cc2)CC1
• InChI: InChI=1S/C35H40ClN5O5/c1-37-15-3-16-39-18-20-40(21-19-39)32(42)23-45-27-7-4-24(5-8-27)34-33-29(30-22-25(36)6-13-31(30)38-33)14-17-41(34)35(43)46-28-11-9-26(44-2)10-12-28/h4-13,22,34,37-38H,3,14-21,23H2,1-2H3
• InChIKey: VANPYYLNNNANGR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 89004340) is (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CNCCCN1CCN(C(=O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(OC)cc3)cc2)CC1.

What is the InChIKey of (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is VANPYYLNNNANGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O5/c1-37-15-3-16-39-18-20-40(21-19-39)32(42)23-45-27-7-4-24(5-8-27)34-33-29(30-22-25(36)6-13-31(30)38-33)14-17-41(34)35(43)46-28-11-9-26(44-2)10-12-28/h4-13,22,34,37-38H,3,14-21,23H2,1-2H3.

What are the key properties of (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 646.19 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 89004340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).