tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

C20H28N2O4 — CID 12065804

IUPACtert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H28N2O4/c1-19(2,3)25-17(23)21-12-11-14-13-22(18(24)26-20(4,5)6)16-10-8-7-9-15(14)16/h7-10,13H,11-12H2,1-6H3,(H,21,23)
InChIKeyQNBNFVAZLGWJIS-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (PubChem CID 12065804) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
PubChem CID12065804
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H28N2O4/c1-19(2,3)25-17(23)21-12-11-14-13-22(18(24)26-20(4,5)6)16-10-8-7-9-15(14)16/h7-10,13H,11-12H2,1-6H3,(H,21,23)
InChIKeyQNBNFVAZLGWJIS-UHFFFAOYSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (CID 12065804) is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)NCCc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The InChIKey is QNBNFVAZLGWJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)25-17(23)21-12-11-14-13-22(18(24)26-20(4,5)6)16-10-8-7-9-15(14)16/h7-10,13H,11-12H2,1-6H3,(H,21,23).
What are the key properties of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 12065804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).