(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C25H21ClN2O6 — CID 135640830

About (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 135640830) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 135640830
• Molecular Formula: C25H21ClN2O6
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.11
• IUPAC Name: (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(/C=N/c2ccc3cc[nH]c3c2)C(=O)C[C@H]1C
• InChI: InChI=1S/C25H21ClN2O6/c1-12-8-17(29)15(11-28-14-5-4-13-6-7-27-16(13)9-14)23(30)25(12)24(31)20-18(32-2)10-19(33-3)21(26)22(20)34-25/h4-7,9-12,27,30H,8H2,1-3H3/b28-11+/t12-,25+/m1/s1
• InChIKey: IGFZWRAEYJSISW-ZULPRAOUSA-N
• XLogP: 4.98
• TPSA: 110.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 135640830) is (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(/C=N/c2ccc3cc[nH]c3c2)C(=O)C[C@H]1C.

What is the InChIKey of (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is IGFZWRAEYJSISW-ZULPRAOUSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-12-8-17(29)15(11-28-14-5-4-13-6-7-27-16(13)9-14)23(30)25(12)24(31)20-18(32-2)10-19(33-3)21(26)22(20)34-25/h4-7,9-12,27,30H,8H2,1-3H3/b28-11+/t12-,25+/m1/s1.

What are the key properties of (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 480.90 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135640830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).