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

C30H41FN4O2 — CID 90101854

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

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 90101854) has the molecular formula C30H41FN4O2 and a molecular weight of 508.68 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 90101854
• Molecular Formula: C30H41FN4O2
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.32
• IUPAC Name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C30H41FN4O2/c1-21-16-34(26(15-32-21)17-33-11-12-37-19-22(33)2)18-29(36)35-20-30(3,4)27-10-7-24(14-28(27)35)13-23-5-8-25(31)9-6-23/h5-10,14,21-22,26,32H,11-13,15-20H2,1-4H3/t21-,22-,26-/m1/s1
• InChIKey: GHWWHHMATUDFNB-XLGIIRLISA-N
• XLogP: 3.42
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (CID 90101854) is 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

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

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

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

The InChIKey is GHWWHHMATUDFNB-XLGIIRLISA-N. The full InChI is InChI=1S/C30H41FN4O2/c1-21-16-34(26(15-32-21)17-33-11-12-37-19-22(33)2)18-29(36)35-20-30(3,4)27-10-7-24(14-28(27)35)13-23-5-8-25(31)9-6-23/h5-10,14,21-22,26,32H,11-13,15-20H2,1-4H3/t21-,22-,26-/m1/s1.

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

1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indol-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 508.68 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90101854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).