(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile

C29H33FN4O2 — CID 146794846

About (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile (PubChem CID 146794846) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile.

Molecular Properties

• Compound Name: (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
• PubChem CID: 146794846
• Molecular Formula: C29H33FN4O2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.26
• IUPAC Name: (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile
• SMILES: CN(C)CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21
• InChI: InChI=1S/C29H33FN4O2/c1-33(2)9-10-34-26-15-20(4-6-22(26)16-28(34)36)19-3-5-21(25(30)14-19)11-18(17-31)12-27(35)29-23-7-8-24(13-23)32-29/h3-6,14-15,18,23-24,29,32H,7-13,16H2,1-2H3/t18-,23+,24-,29+/m1/s1
• InChIKey: RWODPNNONLEQPE-UMTQYLSESA-N
• XLogP: 3.73
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?

The IUPAC name of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile (CID 146794846) is (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile.

What is the SMILES notation for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?

The canonical SMILES for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile is CN(C)CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21.

What is the InChIKey of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?

The InChIKey is RWODPNNONLEQPE-UMTQYLSESA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-33(2)9-10-34-26-15-20(4-6-22(26)16-28(34)36)19-3-5-21(25(30)14-19)11-18(17-31)12-27(35)29-23-7-8-24(13-23)32-29/h3-6,14-15,18,23-24,29,32H,7-13,16H2,1-2H3/t18-,23+,24-,29+/m1/s1.

What are the key properties of (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile?

(2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile has a molecular weight of 488.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 146794846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).