(1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C33H31N3O5 — CID 51381649

About (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 51381649) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 51381649
• Molecular Formula: C33H31N3O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.23
• IUPAC Name: (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COc1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/t32-/m1/s1
• InChIKey: RAWZGESMSUPYKV-JGCGQSQUSA-N
• XLogP: 6.79
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	6.79
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 (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 51381649) is (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is RAWZGESMSUPYKV-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3/t32-/m1/s1.

What are the key properties of (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

(1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 549.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 51381649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).