tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate

C17H23NO4 — CID 102513493

IUPACtert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CC[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-12(9-10-15(19)21-4)13-7-5-6-8-14(13)18/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyLIONJDHTPSGYPD-GFCCVEGCSA-N
MW305.37 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 102513493) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
PubChem CID102513493
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CC[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-12(9-10-15(19)21-4)13-7-5-6-8-14(13)18/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyLIONJDHTPSGYPD-GFCCVEGCSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 11741009
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949470
tert-butyl (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate (CID 102513493) is tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate is COC(=O)CC[C@@H]1CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is LIONJDHTPSGYPD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-12(9-10-15(19)21-4)13-7-5-6-8-14(13)18/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 102513493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).