3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C39H41N7O — CID 123546678

About 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 123546678) has the molecular formula C39H41N7O and a molecular weight of 623.81 g/mol. Its IUPAC name is 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 123546678
• Molecular Formula: C39H41N7O
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.34
• IUPAC Name: 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: CC(C)CC1CCC(c2ncc(-c3ccc4c(c3)OC(c3ccccc3)n3c-4cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)N1
• InChI: InChI=1S/C39H41N7O/c1-23(2)17-28-12-14-31(43-28)38-42-22-33(45-38)26-10-13-29-35-19-27-18-25(32-21-41-37(44-32)30-9-6-16-40-30)11-15-34(27)46(35)39(47-36(29)20-26)24-7-4-3-5-8-24/h3-5,7-8,10-11,13,15,18-23,28,30-31,39-40,43H,6,9,12,14,16-17H2,1-2H3,(H,41,44)(H,42,45)
• InChIKey: AIMRZMYMSLDVKE-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 123546678) is 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CC(C)CC1CCC(c2ncc(-c3ccc4c(c3)OC(c3ccccc3)n3c-4cc4cc(-c5cnc(C6CCCN6)[nH]5)ccc43)[nH]2)N1.

What is the InChIKey of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is AIMRZMYMSLDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N7O/c1-23(2)17-28-12-14-31(43-28)38-42-22-33(45-38)26-10-13-29-35-19-27-18-25(32-21-41-37(44-32)30-9-6-16-40-30)11-15-34(27)46(35)39(47-36(29)20-26)24-7-4-3-5-8-24/h3-5,7-8,10-11,13,15,18-23,28,30-31,39-40,43H,6,9,12,14,16-17H2,1-2H3,(H,41,44)(H,42,45).

What are the key properties of 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 623.81 g/mol, XLogP of 8.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(2-methylpropyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 123546678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).