(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

C30H26Cl2N4O4 — CID 129097057

About (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 129097057) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• PubChem CID: 129097057
• Molecular Formula: C30H26Cl2N4O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.13
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• SMILES: COc1ccc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)cnc2C)C3=O)c(OC)c1
• InChI: InChI=1S/C30H26Cl2N4O4/c1-15(2)27-26-20(14-35(27)23-9-7-19(39-4)12-25(23)40-5)28(37)36(24-11-18(32)13-33-16(24)3)30(26)21-8-6-17(31)10-22(21)34-29(30)38/h6-15H,1-5H3,(H,34,38)/t30-/m0/s1
• InChIKey: BAHZALCVWIGCCD-PMERELPUSA-N
• XLogP: 6.48
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.48
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-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 129097057) is (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

What is the SMILES notation for (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is COc1ccc(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)cnc2C)C3=O)c(OC)c1.

What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The InChIKey is BAHZALCVWIGCCD-PMERELPUSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c1-15(2)27-26-20(14-35(27)23-9-7-19(39-4)12-25(23)40-5)28(37)36(24-11-18(32)13-33-16(24)3)30(26)21-8-6-17(31)10-22(21)34-29(30)38/h6-15H,1-5H3,(H,34,38)/t30-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 577.47 g/mol, XLogP of 6.48, 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'-(5-chloro-2-methyl-3-pyridinyl)-2'-(2,4-dimethoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 129097057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).