4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

C25H25FIN5O2 — CID 163724380

About 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile

4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 163724380) has the molecular formula C25H25FIN5O2 and a molecular weight of 573.41 g/mol. Its IUPAC name is 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
• PubChem CID: 163724380
• Molecular Formula: C25H25FIN5O2
• Molecular Weight: 573.41 g/mol
• Exact Mass: 573.10
• IUPAC Name: 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
• SMILES: COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN(C)[C@H](I)C1
• InChI: InChI=1S/C25H25FIN5O2/c1-13(2)32-22-16(24(33)20-15-6-5-14(11-28)9-17(15)29-25(20)32)10-18(34-4)23(21(22)26)31-8-7-30(3)19(27)12-31/h5-6,9-10,13,19,29H,7-8,12H2,1-4H3/t19-/m0/s1
• InChIKey: KUHYKTIHUFDDQG-IBGZPJMESA-N
• XLogP: 4.75
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.41
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The IUPAC name of 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 163724380) is 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

What is the SMILES notation for 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The canonical SMILES for 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN(C)[C@H](I)C1.

What is the InChIKey of 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

The InChIKey is KUHYKTIHUFDDQG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25FIN5O2/c1-13(2)32-22-16(24(33)20-15-6-5-14(11-28)9-17(15)29-25(20)32)10-18(34-4)23(21(22)26)31-8-7-30(3)19(27)12-31/h5-6,9-10,13,19,29H,7-8,12H2,1-4H3/t19-/m0/s1.

What are the key properties of 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile?

4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 573.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[(3R)-3-iodo-4-methylpiperazin-1-yl]-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 163724380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).