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

C31H28Cl2N4O4 — CID 156656603

About (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656603) has the molecular formula C31H28Cl2N4O4 and a molecular weight of 591.50 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656603
• Molecular Formula: C31H28Cl2N4O4
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.15
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: CCOc1ccc(-c2nc3c(n2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2C)C3=O)c(OC)c1
• InChI: InChI=1S/C31H28Cl2N4O4/c1-6-41-20-10-11-21(25(15-20)40-5)28-35-26-27(36(28)16(2)3)31(22-12-9-18(32)13-23(22)34-30(31)39)37(29(26)38)24-14-19(33)8-7-17(24)4/h7-16H,6H2,1-5H3,(H,34,39)/t31-/m0/s1
• InChIKey: YSLNWPONOCNOSC-HKBQPEDESA-N
• XLogP: 7.01
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656603) is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is CCOc1ccc(-c2nc3c(n2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2C)C3=O)c(OC)c1.

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

The InChIKey is YSLNWPONOCNOSC-HKBQPEDESA-N. The full InChI is InChI=1S/C31H28Cl2N4O4/c1-6-41-20-10-11-21(25(15-20)40-5)28-35-26-27(36(28)16(2)3)31(22-12-9-18(32)13-23(22)34-30(31)39)37(29(26)38)24-14-19(33)8-7-17(24)4/h7-16H,6H2,1-5H3,(H,34,39)/t31-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-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'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 591.50 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-ethoxy-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).