methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H32N6O3 — CID 77398389

About methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77398389) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77398389
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4cc(N)ccc4[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C28H32N6O3/c1-16(2)25(33-28(36)37-3)27(35)34-12-4-5-24(34)26-30-15-23(32-26)18-8-6-17(7-9-18)22-14-19-13-20(29)10-11-21(19)31-22/h6-11,13-16,24-25,31H,4-5,12,29H2,1-3H3,(H,30,32)(H,33,36)
• InChIKey: RGPUFRPASFJKJW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77398389) is methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4cc(N)ccc4[nH]3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RGPUFRPASFJKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-16(2)25(33-28(36)37-3)27(35)34-12-4-5-24(34)26-30-15-23(32-26)18-8-6-17(7-9-18)22-14-19-13-20(29)10-11-21(19)31-22/h6-11,13-16,24-25,31H,4-5,12,29H2,1-3H3,(H,30,32)(H,33,36).

What are the key properties of methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-(5-amino-1H-indol-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77398389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).