(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C29H22Cl2F2N4O3 — CID 156656516

About (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656516) has the molecular formula C29H22Cl2F2N4O3 and a molecular weight of 583.42 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656516
• Molecular Formula: C29H22Cl2F2N4O3
• Molecular Weight: 583.42 g/mol
• Exact Mass: 582.10
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)c2nc(-c3ccccc3OC(F)F)n(C(C)C)c2[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C29H22Cl2F2N4O3/c1-14(2)36-24-23(35-25(36)18-6-4-5-7-22(18)40-28(32)33)26(38)37(21-13-17(31)9-8-15(21)3)29(24)19-11-10-16(30)12-20(19)34-27(29)39/h4-14,28H,1-3H3,(H,34,39)/t29-/m0/s1
• InChIKey: BDNKLQPTKPFWOP-LJAQVGFWSA-N
• XLogP: 7.20
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656516) is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

What is the SMILES notation for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is Cc1ccc(Cl)cc1N1C(=O)c2nc(-c3ccccc3OC(F)F)n(C(C)C)c2[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

The InChIKey is BDNKLQPTKPFWOP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H22Cl2F2N4O3/c1-14(2)36-24-23(35-25(36)18-6-4-5-7-22(18)40-28(32)33)26(38)37(21-13-17(31)9-8-15(21)3)29(24)19-11-10-16(30)12-20(19)34-27(29)39/h4-14,28H,1-3H3,(H,34,39)/t29-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?

(3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 583.42 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-[2-(difluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).