3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride

C27H27ClN6O5 — CID 70065195

About 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride

3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride (PubChem CID 70065195) has the molecular formula C27H27ClN6O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
• PubChem CID: 70065195
• Molecular Formula: C27H27ClN6O5
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)O)c4cccnn4)cc23)cc1
• InChI: InChI=1S/C27H26N6O5.ClH/c1-32-16-21(23(34)11-6-17-4-7-18(8-5-17)26(28)29)20-15-19(9-10-22(20)32)38-27(37)33(14-12-25(35)36)24-3-2-13-30-31-24;/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H3,28,29)(H,35,36);1H
• InChIKey: SWOXHOAUSLKIPP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 164.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride (CID 70065195) is 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)O)c4cccnn4)cc23)cc1.

What is the InChIKey of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride?

The InChIKey is SWOXHOAUSLKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5.ClH/c1-32-16-21(23(34)11-6-17-4-7-18(8-5-17)26(28)29)20-15-19(9-10-22(20)32)38-27(37)33(14-12-25(35)36)24-3-2-13-30-31-24;/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H3,28,29)(H,35,36);1H.

What are the key properties of 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride?

3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride has a molecular weight of 551.00 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridazin-3-ylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 70065195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).