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

C32H28Cl2N4O3 — CID 156656556

About (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-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-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656556) has the molecular formula C32H28Cl2N4O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-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-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656556
• Molecular Formula: C32H28Cl2N4O3
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.15
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1cc(C2CC2)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C32H28Cl2N4O3/c1-16(2)37-28-27(36-29(37)22-11-8-19(18-6-7-18)13-26(22)41-4)30(39)38(25-15-21(34)9-5-17(25)3)32(28)23-12-10-20(33)14-24(23)35-31(32)40/h5,8-16,18H,6-7H2,1-4H3,(H,35,40)/t32-/m0/s1
• InChIKey: KVVNCUFOLSPOBX-YTTGMZPUSA-N
• XLogP: 7.49
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	7.49
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'-(4-cyclopropyl-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-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656556) is (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1cc(C2CC2)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O.

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

The InChIKey is KVVNCUFOLSPOBX-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3/c1-16(2)37-28-27(36-29(37)22-11-8-19(18-6-7-18)13-26(22)41-4)30(39)38(25-15-21(34)9-5-17(25)3)32(28)23-12-10-20(33)14-24(23)35-31(32)40/h5,8-16,18H,6-7H2,1-4H3,(H,35,40)/t32-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(4-cyclopropyl-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-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 587.51 g/mol, XLogP of 7.49, 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'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).