trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate

C16H17NO8 — CID 15877791

IUPACtrimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate
SMILESCOCn1c(C(=O)OC)cc2cc(O)c(C(=O)OC)c(C(=O)OC)c21
InChIInChI=1S/C16H17NO8/c1-22-7-17-9(14(19)23-2)5-8-6-10(18)11(15(20)24-3)12(13(8)17)16(21)25-4/h5-6,18H,7H2,1-4H3
InChIKeyNUUMQWPMXCVFAM-UHFFFAOYSA-N
MW351.31 g/mol
LogP1.31
Rot. Bonds5

About trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate

trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate (PubChem CID 15877791) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate
PubChem CID15877791
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Nametrimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate
SMILESCOCn1c(C(=O)OC)cc2cc(O)c(C(=O)OC)c(C(=O)OC)c21
InChIInChI=1S/C16H17NO8/c1-22-7-17-9(14(19)23-2)5-8-6-10(18)11(15(20)24-3)12(13(8)17)16(21)25-4/h5-6,18H,7H2,1-4H3
InChIKeyNUUMQWPMXCVFAM-UHFFFAOYSA-N
XLogP1.31
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate?
The IUPAC name of trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate (CID 15877791) is trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate.
What is the SMILES notation for trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate?
The canonical SMILES for trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate is COCn1c(C(=O)OC)cc2cc(O)c(C(=O)OC)c(C(=O)OC)c21.
What is the InChIKey of trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate?
The InChIKey is NUUMQWPMXCVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO8/c1-22-7-17-9(14(19)23-2)5-8-6-10(18)11(15(20)24-3)12(13(8)17)16(21)25-4/h5-6,18H,7H2,1-4H3.
What are the key properties of trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate?
trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate has a molecular weight of 351.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 5-hydroxy-1-(methoxymethyl)indole-2,6,7-tricarboxylate is sourced from PubChem (CID 15877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).