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

C26H28FN5O2 — CID 134536766

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

3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 134536766) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile
• PubChem CID: 134536766
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-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](C)C1
• InChI: InChI=1S/C26H28FN5O2/c1-14(2)32-23-18(25(33)21-17-7-6-16(12-28)10-19(17)29-26(21)32)11-20(34-5)24(22(23)27)31-9-8-30(4)15(3)13-31/h6-7,10-11,14-15,29H,8-9,13H2,1-5H3/t15-/m1/s1
• InChIKey: WYWUFYDSRXBAHJ-OAHLLOKOSA-N
• XLogP: 4.38
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 134536766) is 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile.

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

The canonical SMILES for 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-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](C)C1.

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

The InChIKey is WYWUFYDSRXBAHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-14(2)32-23-18(25(33)21-17-7-6-16(12-28)10-19(17)29-26(21)32)11-20(34-5)24(22(23)27)31-9-8-30(4)15(3)13-31/h6-7,10-11,14-15,29H,8-9,13H2,1-5H3/t15-/m1/s1.

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

3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 461.54 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-2-methoxy-11-oxo-5-propan-2-yl-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 134536766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).