3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

C30H31ClN4O4 — CID 91214429

About 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid

3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (PubChem CID 91214429) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 91214429
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid
• SMILES: CNCCCN(C(C)=O)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C30H31ClN4O4/c1-19(36)35(17-3-16-32-2)24-12-10-23(11-13-24)33-29(21-7-4-20(5-8-21)6-15-27(37)38)28-25-14-9-22(31)18-26(25)34-30(28)39/h4-5,7-14,18,28,32H,3,6,15-17H2,1-2H3,(H,34,39)(H,37,38)/b33-29+
• InChIKey: MRVYHSIQDZSORX-XPXRSFDGSA-N
• XLogP: 5.18
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid (CID 91214429) is 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is CNCCCN(C(C)=O)c1ccc(/N=C(\c2ccc(CCC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

What is the InChIKey of 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

The InChIKey is MRVYHSIQDZSORX-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-19(36)35(17-3-16-32-2)24-12-10-23(11-13-24)33-29(21-7-4-20(5-8-21)6-15-27(37)38)28-25-14-9-22(31)18-26(25)34-30(28)39/h4-5,7-14,18,28,32H,3,6,15-17H2,1-2H3,(H,34,39)(H,37,38)/b33-29+.

What are the key properties of 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid?

3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid has a molecular weight of 547.06 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[4-[acetyl-[3-(methylamino)propyl]amino]phenyl]-C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 91214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).