6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C26H26ClN3O5 — CID 90485664

About 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 90485664) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

• Compound Name: 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• PubChem CID: 90485664
• Molecular Formula: C26H26ClN3O5
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.16
• IUPAC Name: 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
• SMILES: COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.Cl
• InChI: InChI=1S/C26H25N3O5.ClH/c1-32-19-8-9-22-21(14-19)20-11-12-27-25(26(20)28-22)17-5-10-23(24(13-17)33-2)34-15-16-3-6-18(7-4-16)29(30)31;/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H
• InChIKey: SOZIJQABXQHBRV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	5.33
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The IUPAC name of 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 90485664) is 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

What is the SMILES notation for 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The canonical SMILES for 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1.Cl.

What is the InChIKey of 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

The InChIKey is SOZIJQABXQHBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5.ClH/c1-32-19-8-9-22-21(14-19)20-11-12-27-25(26(20)28-22)17-5-10-23(24(13-17)33-2)34-15-16-3-6-18(7-4-16)29(30)31;/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3;1H.

What are the key properties of 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?

6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 495.96 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 90485664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).