tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate

C25H31N3O6 — CID 135027349

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(OCc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H31N3O6/c1-23(2,3)33-21(30)27-28(22(31)34-24(4,5)6)25(32-16-17-12-8-7-9-13-17)18-14-10-11-15-19(18)26-20(25)29/h7-15H,16H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyVLGCTIJUABDHDC-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate (PubChem CID 135027349) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
PubChem CID135027349
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(OCc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C25H31N3O6/c1-23(2,3)33-21(30)27-28(22(31)34-24(4,5)6)25(32-16-17-12-8-7-9-13-17)18-14-10-11-15-19(18)26-20(25)29/h7-15H,16H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyVLGCTIJUABDHDC-UHFFFAOYSA-N
XLogP4.69
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
methyl (2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 154477264
tert-butyl N-[(4S)-2-benzyl-4-(3,4-dimethylphenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130994
tert-butyl N-[(4S)-2-benzyl-4-(3-chlorophenyl)-1,3-dioxoisoquinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 175130121
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 122220537
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 176808136
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate (CID 135027349) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(OCc2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate?
The InChIKey is VLGCTIJUABDHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-23(2,3)33-21(30)27-28(22(31)34-24(4,5)6)25(32-16-17-12-8-7-9-13-17)18-14-10-11-15-19(18)26-20(25)29/h7-15H,16H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate has a molecular weight of 469.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate is sourced from PubChem (CID 135027349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).