methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate

C30H31FN4O4 — CID 91556543

About methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate

methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate (PubChem CID 91556543) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate
• PubChem CID: 91556543
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• IUPAC Name: methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(/C(=N\c2ccc(N(CCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(F)ccc32)c1
• InChI: InChI=1S/C30H31FN4O4/c1-19(36)35(15-14-34(2)3)24-11-9-23(10-12-24)32-29(21-7-5-6-20(16-21)17-27(37)39-4)28-25-13-8-22(31)18-26(25)33-30(28)38/h5-13,16,18,28H,14-15,17H2,1-4H3,(H,33,38)/b32-29+
• InChIKey: SUCZXYROKQGMBG-UUDCSCGESA-N
• XLogP: 4.31
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate (CID 91556543) is methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate is COC(=O)Cc1cccc(/C(=N\c2ccc(N(CCN(C)C)C(C)=O)cc2)C2C(=O)Nc3cc(F)ccc32)c1.

What is the InChIKey of methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate?

The InChIKey is SUCZXYROKQGMBG-UUDCSCGESA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-19(36)35(15-14-34(2)3)24-11-9-23(10-12-24)32-29(21-7-5-6-20(16-21)17-27(37)39-4)28-25-13-8-22(31)18-26(25)33-30(28)38/h5-13,16,18,28H,14-15,17H2,1-4H3,(H,33,38)/b32-29+.

What are the key properties of methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate?

methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate has a molecular weight of 530.60 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetate is sourced from PubChem (CID 91556543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).