4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride

C28H32Cl2N4O4 — CID 139880468

About 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride

4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride (PubChem CID 139880468) has the molecular formula C28H32Cl2N4O4 and a molecular weight of 559.49 g/mol. Its IUPAC name is 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride
• PubChem CID: 139880468
• Molecular Formula: C28H32Cl2N4O4
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.18
• IUPAC Name: 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC5CCNCC5)ccc4N3C(=O)CCC(=O)O)cc2c1
• InChI: InChI=1S/C28H30N4O4.2ClH/c29-28(30)19-4-2-17-1-3-18(13-20(17)14-19)25-16-21-15-23(36-22-9-11-31-12-10-22)5-6-24(21)32(25)26(33)7-8-27(34)35;;/h1-6,13-15,22,25,31H,7-12,16H2,(H3,29,30)(H,34,35);2*1H
• InChIKey: JJMBNZOGNRZQHR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 128.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	4.59
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 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride?

The IUPAC name of 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride (CID 139880468) is 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride.

What is the SMILES notation for 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride?

The canonical SMILES for 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C3Cc4cc(OC5CCNCC5)ccc4N3C(=O)CCC(=O)O)cc2c1.

What is the InChIKey of 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride?

The InChIKey is JJMBNZOGNRZQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4.2ClH/c29-28(30)19-4-2-17-1-3-18(13-20(17)14-19)25-16-21-15-23(36-22-9-11-31-12-10-22)5-6-24(21)32(25)26(33)7-8-27(34)35;;/h1-6,13-15,22,25,31H,7-12,16H2,(H3,29,30)(H,34,35);2*1H.

What are the key properties of 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride?

4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride has a molecular weight of 559.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-carbamimidoylnaphthalen-2-yl)-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 139880468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).