1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

C29H33NO9 — CID 163055546

About 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (PubChem CID 163055546) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
• PubChem CID: 163055546
• Molecular Formula: C29H33NO9
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
• SMILES: CCc1c[nH]c2c1CC(O)(C1OC(Oc3cc(OC)cc4cc(C)c(C(C)=O)c(O)c34)C(O)C(O)C1O)C=C2
• InChI: InChI=1S/C29H33NO9/c1-5-15-12-30-19-6-7-29(36,11-18(15)19)27-25(34)24(33)26(35)28(39-27)38-20-10-17(37-4)9-16-8-13(2)21(14(3)31)23(32)22(16)20/h6-10,12,24-28,30,32-36H,5,11H2,1-4H3
• InChIKey: WXYSHNKVZFSTCM-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 161.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The IUPAC name of 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (CID 163055546) is 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is CCc1c[nH]c2c1CC(O)(C1OC(Oc3cc(OC)cc4cc(C)c(C(C)=O)c(O)c34)C(O)C(O)C1O)C=C2.

What is the InChIKey of 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The InChIKey is WXYSHNKVZFSTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO9/c1-5-15-12-30-19-6-7-29(36,11-18(15)19)27-25(34)24(33)26(35)28(39-27)38-20-10-17(37-4)9-16-8-13(2)21(14(3)31)23(32)22(16)20/h6-10,12,24-28,30,32-36H,5,11H2,1-4H3.

What are the key properties of 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone has a molecular weight of 539.58 g/mol, XLogP of 2.14, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is sourced from PubChem (CID 163055546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).