tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate

C16H20N2O3 — CID 146166814

IUPACtert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate
SMILESCCCN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C16H20N2O3/c1-5-10-18-12-9-7-6-8-11(12)13(14(18)19)17-15(20)21-16(2,3)4/h6-9H,5,10H2,1-4H3/b17-13+
InChIKeyOFPXXBQRLIMYMJ-GHRIWEEISA-N
MW288.35 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate

tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate (PubChem CID 146166814) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate
PubChem CID146166814
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate
SMILESCCCN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C16H20N2O3/c1-5-10-18-12-9-7-6-8-11(12)13(14(18)19)17-15(20)21-16(2,3)4/h6-9H,5,10H2,1-4H3/b17-13+
InChIKeyOFPXXBQRLIMYMJ-GHRIWEEISA-N
XLogP3.17
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate?
The IUPAC name of tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate (CID 146166814) is tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate.
What is the SMILES notation for tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate?
The canonical SMILES for tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate is CCCN1C(=O)/C(=N/C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate?
The InChIKey is OFPXXBQRLIMYMJ-GHRIWEEISA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-10-18-12-9-7-6-8-11(12)13(14(18)19)17-15(20)21-16(2,3)4/h6-9H,5,10H2,1-4H3/b17-13+.
What are the key properties of tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate?
tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate has a molecular weight of 288.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate is sourced from PubChem (CID 146166814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).