tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate

C17H23NO3 — CID 89073245

IUPACtert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
SMILESC=C(CC1CN(C(=O)OC(C)(C)C)c2ccccc21)OC
InChIInChI=1S/C17H23NO3/c1-12(20-5)10-13-11-18(16(19)21-17(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,1,10-11H2,2-5H3
InChIKeyNVVCWQYQBVFQSQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 89073245) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
PubChem CID89073245
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
SMILESC=C(CC1CN(C(=O)OC(C)(C)C)c2ccccc21)OC
InChIInChI=1S/C17H23NO3/c1-12(20-5)10-13-11-18(16(19)21-17(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,1,10-11H2,2-5H3
InChIKeyNVVCWQYQBVFQSQ-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(3-methoxy-3-oxopropyl)-2,3-dihydroindole-1-carboxylate
CID 102513493
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
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-[[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 (3S,4S)-3-hydroxy-4-[methyl(prop-2-ynyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122154671
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
2-[1-(tert-butylcarbamoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573957
tert-butyl 3-[(3-fluorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 146150613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate (CID 89073245) is tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate is C=C(CC1CN(C(=O)OC(C)(C)C)c2ccccc21)OC.
What is the InChIKey of tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is NVVCWQYQBVFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(20-5)10-13-11-18(16(19)21-17(2,3)4)15-9-7-6-8-14(13)15/h6-9,13H,1,10-11H2,2-5H3.
What are the key properties of tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 89073245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).