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

C29H23Cl2FN4O4 — CID 139298737

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

(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 139298737) has the molecular formula C29H23Cl2FN4O4 and a molecular weight of 581.43 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-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-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• PubChem CID: 139298737
• Molecular Formula: C29H23Cl2FN4O4
• Molecular Weight: 581.43 g/mol
• Exact Mass: 580.11
• IUPAC Name: (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
• SMILES: COc1cc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)cn1
• InChI: InChI=1S/C29H23Cl2FN4O4/c1-14(2)26-25-17(13-35(26)22-12-33-24(40-4)11-23(22)39-3)27(37)36(21-10-16(31)6-8-19(21)32)29(25)18-7-5-15(30)9-20(18)34-28(29)38/h5-14H,1-4H3,(H,34,38)/t29-/m0/s1
• InChIKey: YGSKZZUWMCCSHM-LJAQVGFWSA-N
• XLogP: 6.31
• 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	581.43
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'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-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-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 139298737) is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-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-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-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-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is COc1cc(OC)c(-n2cc3c(c2C(C)C)[C@@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(Cl)ccc2F)C3=O)cn1.

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

The InChIKey is YGSKZZUWMCCSHM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H23Cl2FN4O4/c1-14(2)26-25-17(13-35(26)22-12-33-24(40-4)11-23(22)39-3)27(37)36(21-10-16(31)6-8-19(21)32)29(25)18-7-5-15(30)9-20(18)34-28(29)38/h5-14H,1-4H3,(H,34,38)/t29-/m0/s1.

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

(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 581.43 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'-(5-chloro-2-fluorophenyl)-2'-(4,6-dimethoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 139298737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).