ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride

C30H32ClN5O5 — CID 70064736

About ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride (PubChem CID 70064736) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
• PubChem CID: 70064736
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)OCC)c4ccccn4)cc23)cc1
• InChI: InChI=1S/C30H31N5O5.ClH/c1-3-39-28(37)15-17-35(27-6-4-5-16-33-27)30(38)40-22-12-13-25-23(18-22)24(19-34(25)2)26(36)14-9-20-7-10-21(11-8-20)29(31)32;/h4-8,10-13,16,18-19H,3,9,14-15,17H2,1-2H3,(H3,31,32);1H
• InChIKey: OEZDRUSOVXKSHN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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 ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride?

The IUPAC name of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride (CID 70064736) is ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride.

What is the SMILES notation for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride?

The canonical SMILES for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)c2cn(C)c3ccc(OC(=O)N(CCC(=O)OCC)c4ccccn4)cc23)cc1.

What is the InChIKey of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride?

The InChIKey is OEZDRUSOVXKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5.ClH/c1-3-39-28(37)15-17-35(27-6-4-5-16-33-27)30(38)40-22-12-13-25-23(18-22)24(19-34(25)2)26(36)14-9-20-7-10-21(11-8-20)29(31)32;/h4-8,10-13,16,18-19H,3,9,14-15,17H2,1-2H3,(H3,31,32);1H.

What are the key properties of ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride?

ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride has a molecular weight of 578.07 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-1-methylindol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate;hydrochloride is sourced from PubChem (CID 70064736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).