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

C30H27Cl2N5O3 — CID 156656616

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

(3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656616) has the molecular formula C30H27Cl2N5O3 and a molecular weight of 576.48 g/mol. Its IUPAC name is (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• PubChem CID: 156656616
• Molecular Formula: C30H27Cl2N5O3
• Molecular Weight: 576.48 g/mol
• Exact Mass: 575.15
• IUPAC Name: (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
• SMILES: COc1cc(N)c(C)cc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C30H27Cl2N5O3/c1-14(2)36-26-25(35-27(36)19-10-16(4)21(33)13-24(19)40-5)28(38)37(23-12-18(32)7-6-15(23)3)30(26)20-9-8-17(31)11-22(20)34-29(30)39/h6-14H,33H2,1-5H3,(H,34,39)/t30-/m0/s1
• InChIKey: JDJCVFZBEPRZFN-PMERELPUSA-N
• XLogP: 6.50
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656616) is (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

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

The canonical SMILES for (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1cc(N)c(C)cc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1C)C2=O.

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

The InChIKey is JDJCVFZBEPRZFN-PMERELPUSA-N. The full InChI is InChI=1S/C30H27Cl2N5O3/c1-14(2)36-26-25(35-27(36)19-10-16(4)21(33)13-24(19)40-5)28(38)37(23-12-18(32)7-6-15(23)3)30(26)20-9-8-17(31)11-22(20)34-29(30)39/h6-14H,33H2,1-5H3,(H,34,39)/t30-/m0/s1.

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

(3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 576.48 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2'-(4-amino-2-methoxy-5-methylphenyl)-6-chloro-5'-(5-chloro-2-methylphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).