1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

C30H36FN5O5 — CID 21100582

About 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione

1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 21100582) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• PubChem CID: 21100582
• Molecular Formula: C30H36FN5O5
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
• SMILES: COc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)N1CC[C@@H](O)C1)c(C)n2N
• InChI: InChI=1S/C30H36FN5O5/c1-17-14-35(18(2)13-34(17)15-20-5-7-21(31)8-6-20)29(39)24-11-23-25(12-26(24)41-4)36(32)19(3)27(23)28(38)30(40)33-10-9-22(37)16-33/h5-8,11-12,17-18,22,37H,9-10,13-16,32H2,1-4H3/t17-,18+,22+/m0/s1
• InChIKey: HWDPVIZWEBKZEK-NJNPRVFISA-N
• XLogP: 2.32
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione (CID 21100582) is 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is COc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)c(C(=O)C(=O)N1CC[C@@H](O)C1)c(C)n2N.

What is the InChIKey of 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

The InChIKey is HWDPVIZWEBKZEK-NJNPRVFISA-N. The full InChI is InChI=1S/C30H36FN5O5/c1-17-14-35(18(2)13-34(17)15-20-5-7-21(31)8-6-20)29(39)24-11-23-25(12-26(24)41-4)36(32)19(3)27(23)28(38)30(40)33-10-9-22(37)16-33/h5-8,11-12,17-18,22,37H,9-10,13-16,32H2,1-4H3/t17-,18+,22+/m0/s1.

What are the key properties of 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione?

1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 565.65 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2-methylindol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 21100582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).