N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C34H37ClN4O4 — CID 77457774

About N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 77457774) has the molecular formula C34H37ClN4O4 and a molecular weight of 601.15 g/mol. Its IUPAC name is N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
• PubChem CID: 77457774
• Molecular Formula: C34H37ClN4O4
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.25
• IUPAC Name: N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C34H37ClN4O4/c1-23(40)36-31(21-24-5-3-2-4-6-24)34(41)39-14-13-28-29-22-26(35)9-12-30(29)37-32(28)33(39)25-7-10-27(11-8-25)43-20-17-38-15-18-42-19-16-38/h2-12,22,31,33,37H,13-21H2,1H3,(H,36,40)
• InChIKey: CEFRTGCHWYGHLB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The IUPAC name of N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 77457774) is N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CC(=O)NC(Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The InChIKey is CEFRTGCHWYGHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O4/c1-23(40)36-31(21-24-5-3-2-4-6-24)34(41)39-14-13-28-29-22-26(35)9-12-30(29)37-32(28)33(39)25-7-10-27(11-8-25)43-20-17-38-15-18-42-19-16-38/h2-12,22,31,33,37H,13-21H2,1H3,(H,36,40).

What are the key properties of N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 601.15 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-chloro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 77457774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).