3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

C25H31Cl2N5O3 — CID 139614548

About 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride

3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (PubChem CID 139614548) has the molecular formula C25H31Cl2N5O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• PubChem CID: 139614548
• Molecular Formula: C25H31Cl2N5O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)cc(CC(C(=O)O)c1ccc(O[C@H]3CCN(/C(C)=N/[H])C3)cc1)n2C
• InChI: InChI=1S/C25H29N5O3.2ClH/c1-15(26)30-10-9-21(14-30)33-20-6-3-16(4-7-20)22(25(31)32)13-19-12-18-11-17(24(27)28)5-8-23(18)29(19)2;;/h3-8,11-12,21-22,26H,9-10,13-14H2,1-2H3,(H3,27,28)(H,31,32);2*1H/b26-15+;;/t21-,22?;;/m0../s1
• InChIKey: YHZNORMDULKJRG-XHKYXSRSSA-N
• XLogP: 4.17
• TPSA: 128.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The IUPAC name of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride (CID 139614548) is 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2c(c1)cc(CC(C(=O)O)c1ccc(O[C@H]3CCN(/C(C)=N/[H])C3)cc1)n2C.

What is the InChIKey of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

The InChIKey is YHZNORMDULKJRG-XHKYXSRSSA-N. The full InChI is InChI=1S/C25H29N5O3.2ClH/c1-15(26)30-10-9-21(14-30)33-20-6-3-16(4-7-20)22(25(31)32)13-19-12-18-11-17(24(27)28)5-8-23(18)29(19)2;;/h3-8,11-12,21-22,26H,9-10,13-14H2,1-2H3,(H3,27,28)(H,31,32);2*1H/b26-15+;;/t21-,22?;;/m0../s1.

What are the key properties of 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride?

3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride has a molecular weight of 520.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 139614548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).