[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

C26H22ClN3O5 — CID 42556409

About [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone

[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 42556409) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 42556409
• Molecular Formula: C26H22ClN3O5
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.12
• IUPAC Name: [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H22ClN3O5/c1-34-17-5-3-4-16(12-17)26(31)29-11-10-19-20-14-18(35-2)7-9-22(20)28-24(19)25(29)15-6-8-21(27)23(13-15)30(32)33/h3-9,12-14,25,28H,10-11H2,1-2H3/t25-/m1/s1
• InChIKey: NBBSSZJPIQQOHE-RUZDIDTESA-N
• XLogP: 5.53
• TPSA: 97.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone (CID 42556409) is [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1.

What is the InChIKey of [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?

The InChIKey is NBBSSZJPIQQOHE-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-34-17-5-3-4-16(12-17)26(31)29-11-10-19-20-14-18(35-2)7-9-22(20)28-24(19)25(29)15-6-8-21(27)23(13-15)30(32)33/h3-9,12-14,25,28H,10-11H2,1-2H3/t25-/m1/s1.

What are the key properties of [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone?

[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 491.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).