1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C31H43FN4O3 — CID 126759708

About 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 126759708) has the molecular formula C31H43FN4O3 and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 126759708
• Molecular Formula: C31H43FN4O3
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.33
• IUPAC Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@]2(C)CO)CN1
• InChI: InChI=1S/C31H43FN4O3/c1-22-16-34(26(15-33-22)17-35-11-12-39-21-31(35,4)20-37)18-29(38)36-19-30(2,3)27-10-7-24(14-28(27)36)13-23-5-8-25(32)9-6-23/h5-10,14,22,26,33,37H,11-13,15-21H2,1-4H3/t22-,26-,31+/m1/s1
• InChIKey: ZAIUQQVTHGUZLE-VFXDQDQSSA-N
• XLogP: 2.79
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 126759708) is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@]2(C)CO)CN1.

What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is ZAIUQQVTHGUZLE-VFXDQDQSSA-N. The full InChI is InChI=1S/C31H43FN4O3/c1-22-16-34(26(15-33-22)17-35-11-12-39-21-31(35,4)20-37)18-29(38)36-19-30(2,3)27-10-7-24(14-28(27)36)13-23-5-8-25(32)9-6-23/h5-10,14,22,26,33,37H,11-13,15-21H2,1-4H3/t22-,26-,31+/m1/s1.

What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 538.71 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-2-[[(3S)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 126759708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).