tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine

C23H35N3O3 — CID 91116555

IUPACtert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine
SMILESCCC1Cc2ccccc2N1C(=O)OC(C)(C)C.CNC1CCCCC1N=C=O
InChIInChI=1S/C15H21NO2.C8H14N2O/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4;1-9-7-4-2-3-5-8(7)10-6-11/h6-9,12H,5,10H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyQZUHSTWGNSDJMH-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine

tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine (PubChem CID 91116555) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine
PubChem CID91116555
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Nametert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine
SMILESCCC1Cc2ccccc2N1C(=O)OC(C)(C)C.CNC1CCCCC1N=C=O
InChIInChI=1S/C15H21NO2.C8H14N2O/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4;1-9-7-4-2-3-5-8(7)10-6-11/h6-9,12H,5,10H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyQZUHSTWGNSDJMH-UHFFFAOYSA-N
XLogP4.62
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 67874643
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 2-[2-[3-(prop-2-enoylamino)propanoylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 166413377
tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
CID 58433070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine?
The IUPAC name of tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine (CID 91116555) is tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine.
What is the SMILES notation for tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine?
The canonical SMILES for tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine is CCC1Cc2ccccc2N1C(=O)OC(C)(C)C.CNC1CCCCC1N=C=O.
What is the InChIKey of tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine?
The InChIKey is QZUHSTWGNSDJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C8H14N2O/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4;1-9-7-4-2-3-5-8(7)10-6-11/h6-9,12H,5,10H2,1-4H3;7-9H,2-5H2,1H3.
What are the key properties of tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine?
tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine has a molecular weight of 401.55 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine is sourced from PubChem (CID 91116555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).