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

C29H34FN5O2 — CID 139519046

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

1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile (PubChem CID 139519046) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
• PubChem CID: 139519046
• Molecular Formula: C29H34FN5O2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.27
• IUPAC Name: 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile
• SMILES: CC(C)Oc1c(N2CCN(C(C)C)CC2)cc2c(c1F)c(=O)c1c3ccc(C#N)cc3[nH]c1n2C(C)C
• InChI: InChI=1S/C29H34FN5O2/c1-16(2)33-9-11-34(12-10-33)23-14-22-25(26(30)28(23)37-18(5)6)27(36)24-20-8-7-19(15-31)13-21(20)32-29(24)35(22)17(3)4/h7-8,13-14,16-18,32H,9-12H2,1-6H3
• InChIKey: FHIFXLYKOZAHMZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile (CID 139519046) is 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile.

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

The canonical SMILES for 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile is CC(C)Oc1c(N2CCN(C(C)C)CC2)cc2c(c1F)c(=O)c1c3ccc(C#N)cc3[nH]c1n2C(C)C.

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

The InChIKey is FHIFXLYKOZAHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-16(2)33-9-11-34(12-10-33)23-14-22-25(26(30)28(23)37-18(5)6)27(36)24-20-8-7-19(15-31)13-21(20)32-29(24)35(22)17(3)4/h7-8,13-14,16-18,32H,9-12H2,1-6H3.

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

1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile has a molecular weight of 503.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-11-oxo-5-propan-2-yl-2-propan-2-yloxy-3-(4-propan-2-ylpiperazin-1-yl)-6H-indolo[2,3-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139519046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).