tert-butyl 3-formylindole-1-carboxylate

C14H15NO3 — CID 2764519

IUPACtert-butyl 3-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-9H,1-3H3
InChIKeyGDYHUGFAKMUUQL-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 3-formylindole-1-carboxylate

tert-butyl 3-formylindole-1-carboxylate (PubChem CID 2764519) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is tert-butyl 3-formylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formylindole-1-carboxylate
PubChem CID2764519
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nametert-butyl 3-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-9H,1-3H3
InChIKeyGDYHUGFAKMUUQL-UHFFFAOYSA-N
XLogP3.24
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
1-O-tert-butyl 4-O-methyl 3-formylindole-1,4-dicarboxylate
CID 91756313
CID 163971727
CID 163971727
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
tert-butyl 3-[(Z)-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
CID 67583201
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-formylindole-1-carboxylate (CID 2764519) is tert-butyl 3-formylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-formylindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-formylindole-1-carboxylate?
The InChIKey is GDYHUGFAKMUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-9H,1-3H3.
What are the key properties of tert-butyl 3-formylindole-1-carboxylate?
tert-butyl 3-formylindole-1-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formylindole-1-carboxylate is sourced from PubChem (CID 2764519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).