methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

C31H34N4O4 — CID 10098389

About methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (PubChem CID 10098389) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
• PubChem CID: 10098389
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
• SMILES: COC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Oc3ccccc3)cc2)N1
• InChI: InChI=1S/C31H34N4O4/c1-38-31(37)26(13-7-8-18-32)35-30(36)27-19-24-23-11-5-6-12-25(23)33-29(24)28(34-27)20-14-16-22(17-15-20)39-21-9-3-2-4-10-21/h2-6,9-12,14-17,26-28,33-34H,7-8,13,18-19,32H2,1H3,(H,35,36)
• InChIKey: APEXQDNKWWYIIY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 118.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?

The IUPAC name of methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (CID 10098389) is methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.

What is the SMILES notation for methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?

The canonical SMILES for methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is COC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Oc3ccccc3)cc2)N1.

What is the InChIKey of methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?

The InChIKey is APEXQDNKWWYIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-38-31(37)26(13-7-8-18-32)35-30(36)27-19-24-23-11-5-6-12-25(23)33-29(24)28(34-27)20-14-16-22(17-15-20)39-21-9-3-2-4-10-21/h2-6,9-12,14-17,26-28,33-34H,7-8,13,18-19,32H2,1H3,(H,35,36).

What are the key properties of methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?

methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate has a molecular weight of 526.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 10098389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).