4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile

C29H21Cl2N5O3 — CID 155260354

About 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile

4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile (PubChem CID 155260354) has the molecular formula C29H21Cl2N5O3 and a molecular weight of 558.43 g/mol. Its IUPAC name is 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile
• PubChem CID: 155260354
• Molecular Formula: C29H21Cl2N5O3
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.10
• IUPAC Name: 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile
• SMILES: COc1cc(C#N)ccc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O
• InChI: InChI=1S/C29H21Cl2N5O3/c1-15(2)35-25-24(34-26(35)20-9-7-16(14-32)11-23(20)39-3)27(37)36(19-6-4-5-17(30)12-19)29(25)21-10-8-18(31)13-22(21)33-28(29)38/h4-13,15H,1-3H3,(H,33,38)
• InChIKey: BMATUPVAKQLTTD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile (CID 155260354) is 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile.

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

The canonical SMILES for 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1-c1nc2c(n1C(C)C)C1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O.

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

The InChIKey is BMATUPVAKQLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N5O3/c1-15(2)35-25-24(34-26(35)20-9-7-16(14-32)11-23(20)39-3)27(37)36(19-6-4-5-17(30)12-19)29(25)21-10-8-18(31)13-22(21)33-28(29)38/h4-13,15H,1-3H3,(H,33,38).

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

4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile has a molecular weight of 558.43 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-5'-(3-chlorophenyl)-2,6'-dioxo-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2'-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 155260354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).