tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate

C19H29NO2 — CID 171661748

IUPACtert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
SMILESCCCCCCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29NO2/c1-5-6-7-8-11-15-14-20(18(21)22-19(2,3)4)17-13-10-9-12-16(15)17/h9-10,12-13,15H,5-8,11,14H2,1-4H3
InChIKeyNZXXFAIXUCFLQP-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate

tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate (PubChem CID 171661748) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
PubChem CID171661748
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nametert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
SMILESCCCCCCC1CN(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H29NO2/c1-5-6-7-8-11-15-14-20(18(21)22-19(2,3)4)17-13-10-9-12-16(15)17/h9-10,12-13,15H,5-8,11,14H2,1-4H3
InChIKeyNZXXFAIXUCFLQP-UHFFFAOYSA-N
XLogP5.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
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 3-(2-methoxyprop-2-enyl)-2,3-dihydroindole-1-carboxylate
CID 89073245
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 134972074
tert-butyl 3-(2-hydroxyethyl)-4-nonoxy-2,3-dihydroindole-1-carboxylate
CID 10597437
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
CID 11741009
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
(3-pentyl-2,3-dihydroindol-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 67614316
(3-pentyl-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 67614317
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate (CID 171661748) is tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate is CCCCCCC1CN(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is NZXXFAIXUCFLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-6-7-8-11-15-14-20(18(21)22-19(2,3)4)17-13-10-9-12-16(15)17/h9-10,12-13,15H,5-8,11,14H2,1-4H3.
What are the key properties of tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 171661748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).