2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone

C30H40FN5O3 — CID 142143037

About 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone

2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone (PubChem CID 142143037) has the molecular formula C30H40FN5O3 and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone
• PubChem CID: 142143037
• Molecular Formula: C30H40FN5O3
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.31
• IUPAC Name: 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone
• SMILES: COC(NCCN(C)C)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1
• InChI: InChI=1S/C30H40FN5O3/c1-19-17-36(20(2)16-35(19)18-22-7-10-24(31)11-8-22)30(38)27-21(3)33-26-12-9-23(15-25(26)27)28(37)29(39-6)32-13-14-34(4)5/h7-12,15,19-20,29,32-33H,13-14,16-18H2,1-6H3/t19-,20+,29?/m0/s1
• InChIKey: TVGGENRZLOKKNQ-XWZNDSGVSA-N
• XLogP: 3.66
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone?

The IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone (CID 142143037) is 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone.

What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone?

The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone is COC(NCCN(C)C)C(=O)c1ccc2[nH]c(C)c(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c2c1.

What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone?

The InChIKey is TVGGENRZLOKKNQ-XWZNDSGVSA-N. The full InChI is InChI=1S/C30H40FN5O3/c1-19-17-36(20(2)16-35(19)18-22-7-10-24(31)11-8-22)30(38)27-21(3)33-26-12-9-23(15-25(26)27)28(37)29(39-6)32-13-14-34(4)5/h7-12,15,19-20,29,32-33H,13-14,16-18H2,1-6H3/t19-,20+,29?/m0/s1.

What are the key properties of 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone?

2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone has a molecular weight of 537.68 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethylamino]-1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 142143037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).