(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H22N4O4 — CID 42556378

About (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42556378) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 42556378
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H22N4O4/c1-33-19-11-12-22-21(15-19)20-13-14-28(25(30)26-17-5-3-2-4-6-17)24(23(20)27-22)16-7-9-18(10-8-16)29(31)32/h2-12,15,24,27H,13-14H2,1H3,(H,26,30)/t24-/m1/s1
• InChIKey: LOPKCWHZTNLAFL-XMMPIXPASA-N
• XLogP: 5.26
• TPSA: 100.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42556378) is (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is LOPKCWHZTNLAFL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-19-11-12-22-21(15-19)20-13-14-28(25(30)26-17-5-3-2-4-6-17)24(23(20)27-22)16-7-9-18(10-8-16)29(31)32/h2-12,15,24,27H,13-14H2,1H3,(H,26,30)/t24-/m1/s1.

What are the key properties of (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42556378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).