tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate

C16H20N2O3 — CID 175113531

IUPACtert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate
SMILESCC1OC1Nc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10-14(20-10)17-12-9-18(15(19)21-16(2,3)4)13-8-6-5-7-11(12)13/h5-10,14,17H,1-4H3
InChIKeyZERSFXGXCYYERR-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate

tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate (PubChem CID 175113531) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate
PubChem CID175113531
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate
SMILESCC1OC1Nc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10-14(20-10)17-12-9-18(15(19)21-16(2,3)4)13-8-6-5-7-11(12)13/h5-10,14,17H,1-4H3
InChIKeyZERSFXGXCYYERR-UHFFFAOYSA-N
XLogP3.58
TPSA55.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate (CID 175113531) is tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate is CC1OC1Nc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate?
The InChIKey is ZERSFXGXCYYERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-14(20-10)17-12-9-18(15(19)21-16(2,3)4)13-8-6-5-7-11(12)13/h5-10,14,17H,1-4H3.
What are the key properties of tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate?
tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyloxiran-2-yl)amino]indole-1-carboxylate is sourced from PubChem (CID 175113531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).