ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane

C31H45N3O5 — CID 143535846

About ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane

ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane (PubChem CID 143535846) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
• PubChem CID: 143535846
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
• SMILES: CC.CCOC.Cc1ccc2[nH]c3c(c2c1)CCN(C=O)C3c1ccc(OCC(O)CN2CCOCC2)cc1
• InChI: InChI=1S/C26H31N3O4.C3H8O.C2H6/c1-18-2-7-24-23(14-18)22-8-9-29(17-30)26(25(22)27-24)19-3-5-21(6-4-19)33-16-20(31)15-28-10-12-32-13-11-28;1-3-4-2;1-2/h2-7,14,17,20,26-27,31H,8-13,15-16H2,1H3;3H2,1-2H3;1-2H3
• InChIKey: LCHRSGPNIJHNNC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 87.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?

The IUPAC name of ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane (CID 143535846) is ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane.

What is the SMILES notation for ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?

The canonical SMILES for ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane is CC.CCOC.Cc1ccc2[nH]c3c(c2c1)CCN(C=O)C3c1ccc(OCC(O)CN2CCOCC2)cc1.

What is the InChIKey of ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?

The InChIKey is LCHRSGPNIJHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4.C3H8O.C2H6/c1-18-2-7-24-23(14-18)22-8-9-29(17-30)26(25(22)27-24)19-3-5-21(6-4-19)33-16-20(31)15-28-10-12-32-13-11-28;1-3-4-2;1-2/h2-7,14,17,20,26-27,31H,8-13,15-16H2,1H3;3H2,1-2H3;1-2H3.

What are the key properties of ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane?

ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane has a molecular weight of 539.72 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane is sourced from PubChem (CID 143535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).