ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate

C30H31N5O4 — CID 70062507

About ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate (PubChem CID 70062507) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
• PubChem CID: 70062507
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CCC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1
• InChI: InChI=1S/C30H31N5O4/c1-3-39-27(37)14-16-35(30(38)22-5-4-15-33-18-22)23-11-12-24-25(17-23)34-19(2)28(24)26(36)13-8-20-6-9-21(10-7-20)29(31)32/h4-7,9-12,15,17-18,34H,3,8,13-14,16H2,1-2H3,(H3,31,32)
• InChIKey: IYIGGHPOPZZPRS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 142.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?

The IUPAC name of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate (CID 70062507) is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate.

What is the SMILES notation for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?

The canonical SMILES for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3cc(N(CCC(=O)OCC)C(=O)c4cccnc4)ccc23)cc1.

What is the InChIKey of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?

The InChIKey is IYIGGHPOPZZPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-3-39-27(37)14-16-35(30(38)22-5-4-15-33-18-22)23-11-12-24-25(17-23)34-19(2)28(24)26(36)13-8-20-6-9-21(10-7-20)29(31)32/h4-7,9-12,15,17-18,34H,3,8,13-14,16H2,1-2H3,(H3,31,32).

What are the key properties of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate?

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate has a molecular weight of 525.61 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(pyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 70062507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).