5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C29H28ClN7O3 — CID 160972819

About 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 160972819) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 160972819
• Molecular Formula: C29H28ClN7O3
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.19
• IUPAC Name: 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(C)ccc31)N(c1cccc(Cl)c1)C2=O
• InChI: InChI=1S/C29H28ClN7O3/c1-15(2)36-23-22(33-24(36)19-14-31-28(35(4)5)34-25(19)40-6)26(38)37(18-9-7-8-17(30)13-18)29(23)20-11-10-16(3)12-21(20)32-27(29)39/h7-15H,1-6H3,(H,32,39)
• InChIKey: VZGRLFNYUCJHEM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The IUPAC name of 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 160972819) is 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

What is the SMILES notation for 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The canonical SMILES for 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(C)ccc31)N(c1cccc(Cl)c1)C2=O.

What is the InChIKey of 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The InChIKey is VZGRLFNYUCJHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c1-15(2)36-23-22(33-24(36)19-14-31-28(35(4)5)34-25(19)40-6)26(38)37(18-9-7-8-17(30)13-18)29(23)20-11-10-16(3)12-21(20)32-27(29)39/h7-15H,1-6H3,(H,32,39).

What are the key properties of 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 558.04 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(3-chlorophenyl)-2'-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-methyl-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 160972819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).