tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate

C14H17NO3 — CID 1481360

IUPACtert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(C=O)c21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyKUYIMEZLCAWOMI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate

tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate (PubChem CID 1481360) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
PubChem CID1481360
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(C=O)c21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyKUYIMEZLCAWOMI-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-methanehydrazonoyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 168530055
tert-butyl 7-formamido-2,3-dihydroindole-1-carboxylate
CID 168654459
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103761054
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 8-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83904337
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
CID 82624854
tert-butyl 7-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255278
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate (CID 1481360) is tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(C=O)c21.
What is the InChIKey of tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is KUYIMEZLCAWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 1481360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).