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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Related Compounds

methyl 1H-indole-4-carboxylate
CID 2733668
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
tert-butyl 3-formyl-1H-indole-1-carboxylate
CID 2764519
3-formyl-1H-indole-4-carboxylic acid
CID 21901393
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-methylindole-3-carboxylate
CID 16302467
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 16338995
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976

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).