methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate

C25H32N2O10 — CID 23267950

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 23267950) has the molecular formula C25H32N2O10 and a molecular weight of 520.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate
• PubChem CID: 23267950
• Molecular Formula: C25H32N2O10
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.21
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc3[nH]cc(CCN(C)C)c3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H32N2O10/c1-13(28)33-20-21(34-14(2)29)23(35-15(3)30)25(37-22(20)24(31)32-6)36-17-7-8-19-18(11-17)16(12-26-19)9-10-27(4)5/h7-8,11-12,20-23,25-26H,9-10H2,1-6H3/t20-,21-,22-,23+,25+/m0/s1
• InChIKey: YBISEQJIAKOECT-FPDJOHNTSA-N
• XLogP: 1.34
• TPSA: 142.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate (CID 23267950) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3[nH]cc(CCN(C)C)c3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate?

The InChIKey is YBISEQJIAKOECT-FPDJOHNTSA-N. The full InChI is InChI=1S/C25H32N2O10/c1-13(28)33-20-21(34-14(2)29)23(35-15(3)30)25(37-22(20)24(31)32-6)36-17-7-8-19-18(11-17)16(12-26-19)9-10-27(4)5/h7-8,11-12,20-23,25-26H,9-10H2,1-6H3/t20-,21-,22-,23+,25+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 23267950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).