2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

C31H33FN4O4 — CID 91032605

About 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (PubChem CID 91032605) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
• PubChem CID: 91032605
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
• SMILES: CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1
• InChI: InChI=1S/C31H33FN4O4/c1-35(2)16-5-4-9-27(37)36(3)24-13-11-23(12-14-24)33-30(21-8-6-7-20(17-21)18-28(38)39)29-25-15-10-22(32)19-26(25)34-31(29)40/h6-8,10-15,17,19,29H,4-5,9,16,18H2,1-3H3,(H,34,40)(H,38,39)/b33-30+
• InChIKey: PIGFCQALQXYNJI-KKYHWDRJSA-N
• XLogP: 5.00
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (CID 91032605) is 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2cccc(CC(=O)O)c2)C2C(=O)Nc3cc(F)ccc32)cc1.

What is the InChIKey of 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?

The InChIKey is PIGFCQALQXYNJI-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-35(2)16-5-4-9-27(37)36(3)24-13-11-23(12-14-24)33-30(21-8-6-7-20(17-21)18-28(38)39)29-25-15-10-22(32)19-26(25)34-31(29)40/h6-8,10-15,17,19,29H,4-5,9,16,18H2,1-3H3,(H,34,40)(H,38,39)/b33-30+.

What are the key properties of 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?

2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid has a molecular weight of 544.63 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 91032605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).