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

C29H24Cl2N4O4 — CID 156656511

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

(3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656511) has the molecular formula C29H24Cl2N4O4 and a molecular weight of 563.44 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(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'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656511
• Molecular Formula: C29H24Cl2N4O4
• Molecular Weight: 563.44 g/mol
• Exact Mass: 562.12
• IUPAC Name: (3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1ccc(N2C(=O)c3nc(-c4ccccc4OC)n(C(C)C)c3[C@@]23C(=O)Nc2cc(Cl)ccc23)cc1Cl
• InChI: InChI=1S/C29H24Cl2N4O4/c1-15(2)34-25-24(33-26(34)18-7-5-6-8-22(18)38-3)27(36)35(17-10-12-23(39-4)20(31)14-17)29(25)19-11-9-16(30)13-21(19)32-28(29)37/h5-15H,1-4H3,(H,32,37)/t29-/m0/s1
• InChIKey: PCFGHLYLSNRLIB-LJAQVGFWSA-N
• XLogP: 6.31
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.44
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(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'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656511) is (3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(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'-(3-chloro-4-methoxyphenyl)-2'-(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'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1ccc(N2C(=O)c3nc(-c4ccccc4OC)n(C(C)C)c3[C@@]23C(=O)Nc2cc(Cl)ccc23)cc1Cl.

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

The InChIKey is PCFGHLYLSNRLIB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24Cl2N4O4/c1-15(2)34-25-24(33-26(34)18-7-5-6-8-22(18)38-3)27(36)35(17-10-12-23(39-4)20(31)14-17)29(25)19-11-9-16(30)13-21(19)32-28(29)37/h5-15H,1-4H3,(H,32,37)/t29-/m0/s1.

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

(3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 563.44 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(3-chloro-4-methoxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).