(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

C29H24Cl2FN5O5 — CID 139298739

About (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 139298739) has the molecular formula C29H24Cl2FN5O5 and a molecular weight of 612.45 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

Molecular Properties

• Compound Name: (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• PubChem CID: 139298739
• Molecular Formula: C29H24Cl2FN5O5
• Molecular Weight: 612.45 g/mol
• Exact Mass: 611.11
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• SMILES: COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1
• InChI: InChI=1S/C29H24Cl2FN5O5/c1-13(2)22-21-16(12-36(22)23-24(40-3)34-28(42-5)35-25(23)41-4)26(38)37(20-11-15(31)7-9-18(20)32)29(21)17-8-6-14(30)10-19(17)33-27(29)39/h6-13H,1-5H3,(H,33,39)/t29-/m0/s1
• InChIKey: ZKGBGDQWGKBHIQ-LJAQVGFWSA-N
• XLogP: 5.72
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.45
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 139298739) is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[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-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is COc1nc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)c(OC)n1.

What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

The InChIKey is ZKGBGDQWGKBHIQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O5/c1-13(2)22-21-16(12-36(22)23-24(40-3)34-28(42-5)35-25(23)41-4)26(38)37(20-11-15(31)7-9-18(20)32)29(21)17-8-6-14(30)10-19(17)33-27(29)39/h6-13H,1-5H3,(H,33,39)/t29-/m0/s1.

What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?

(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 612.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-3'-propan-2-yl-2'-(2,4,6-trimethoxypyrimidin-5-yl)spiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 139298739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).