1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate

C16H17NO5 — CID 91756313

IUPAC1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
SMILESCOC(=O)c1cccc2c1c(C=O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-8-10(9-18)13-11(14(19)21-4)6-5-7-12(13)17/h5-9H,1-4H3
InChIKeyPRILDXUCZSYMRB-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.02
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate (PubChem CID 91756313) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
PubChem CID91756313
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
SMILESCOC(=O)c1cccc2c1c(C=O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-8-10(9-18)13-11(14(19)21-4)6-5-7-12(13)17/h5-9H,1-4H3
InChIKeyPRILDXUCZSYMRB-UHFFFAOYSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate (CID 91756313) is 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate is COC(=O)c1cccc2c1c(C=O)cn2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate?
The InChIKey is PRILDXUCZSYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2,3)22-15(20)17-8-10(9-18)13-11(14(19)21-4)6-5-7-12(13)17/h5-9H,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate has a molecular weight of 303.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate is sourced from PubChem (CID 91756313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).