tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C25H30ClN3O5 — CID 135027210

IUPACtert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3O5/c1-23(2,3)33-21(31)28-29(22(32)34-24(4,5)6)25(15-16-10-8-7-9-11-16)18-14-17(26)12-13-19(18)27-20(25)30/h7-14H,15H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyPRNKTQYSYDAWEK-UHFFFAOYSA-N
MW487.98 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 135027210) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID135027210
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Nametert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C25H30ClN3O5/c1-23(2,3)33-21(31)28-29(22(32)34-24(4,5)6)25(15-16-10-8-7-9-11-16)18-14-17(26)12-13-19(18)27-20(25)30/h7-14H,15H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyPRNKTQYSYDAWEK-UHFFFAOYSA-N
XLogP5.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 135027210) is tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is PRNKTQYSYDAWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-23(2,3)33-21(31)28-29(22(32)34-24(4,5)6)25(15-16-10-8-7-9-11-16)18-14-17(26)12-13-19(18)27-20(25)30/h7-14H,15H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 487.98 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-benzyl-5-chloro-2-oxo-1H-indol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 135027210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).