5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid

C24H31FN4O5S — CID 87072310

About 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid

5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid (PubChem CID 87072310) has the molecular formula C24H31FN4O5S and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid
• PubChem CID: 87072310
• Molecular Formula: C24H31FN4O5S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.20
• IUPAC Name: 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid
• SMILES: CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CS(=O)(=O)O
• InChI: InChI=1S/C23H27FN4O2.CH4O3S/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29;1-5(2,3)4/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29);1H3,(H,2,3,4)/b17-13-
• InChIKey: BMKLQSDIGBYALG-VSORCOHTSA-N
• XLogP: 2.80
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid?

The IUPAC name of 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid (CID 87072310) is 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid.

What is the SMILES notation for 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid?

The canonical SMILES for 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid is CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O.CS(=O)(=O)O.

What is the InChIKey of 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid?

The InChIKey is BMKLQSDIGBYALG-VSORCOHTSA-N. The full InChI is InChI=1S/C23H27FN4O2.CH4O3S/c1-4-27(5-2)10-11-28-9-8-19-21(23(28)30)14(3)20(25-19)13-17-16-12-15(24)6-7-18(16)26-22(17)29;1-5(2,3)4/h6-7,12-13,25H,4-5,8-11H2,1-3H3,(H,26,29);1H3,(H,2,3,4)/b17-13-;.

What are the key properties of 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid?

5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid has a molecular weight of 506.60 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(diethylamino)ethyl]-2-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one;methanesulfonic acid is sourced from PubChem (CID 87072310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).