tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate

C15H21NO4 — CID 142313343

IUPACtert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(O)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-10-9-11(13(17)19-4)5-6-12(10)16/h5-6,9,13,17H,7-8H2,1-4H3
InChIKeyNSAISCDYUJPYKG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 142313343) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID142313343
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(O)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-10-9-11(13(17)19-4)5-6-12(10)16/h5-6,9,13,17H,7-8H2,1-4H3
InChIKeyNSAISCDYUJPYKG-UHFFFAOYSA-N
XLogP2.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 5-(3-methoxybutan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 103932189
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117488524
tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
CID 107242303
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037
tert-butyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2,3-dihydroindole-1-carboxylate
CID 113354038
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate (CID 142313343) is tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate is COC(O)c1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is NSAISCDYUJPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-8-7-10-9-11(13(17)19-4)5-6-12(10)16/h5-6,9,13,17H,7-8H2,1-4H3.
What are the key properties of tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 142313343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).