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

C30H31FN4O4 — CID 91356532

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

methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate (PubChem CID 91356532) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
• PubChem CID: 91356532
• Molecular Formula: C30H31FN4O4
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.23
• IUPAC Name: methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
• SMILES: COC(=O)CCc1cccc(/C(=N\c2ccc(N(C)C(=O)CN(C)C)cc2)C2C(=O)Nc3cc(F)ccc32)c1
• InChI: InChI=1S/C30H31FN4O4/c1-34(2)18-26(36)35(3)23-12-10-22(11-13-23)32-29(20-7-5-6-19(16-20)8-15-27(37)39-4)28-24-14-9-21(31)17-25(24)33-30(28)38/h5-7,9-14,16-17,28H,8,15,18H2,1-4H3,(H,33,38)/b32-29+
• InChIKey: XQMKQBMDHOQKQN-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 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate (CID 91356532) is methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate is COC(=O)CCc1cccc(/C(=N\c2ccc(N(C)C(=O)CN(C)C)cc2)C2C(=O)Nc3cc(F)ccc32)c1.

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

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

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

methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate 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 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate is sourced from PubChem (CID 91356532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).