tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate

C21H30N2O5 — CID 69367584

IUPACtert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)CNCCOc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H30N2O5/c1-20(2,3)27-17(24)14-22-11-13-26-16-9-7-8-15-10-12-23(18(15)16)19(25)28-21(4,5)6/h7-10,12,22H,11,13-14H2,1-6H3
InChIKeyRXJSEHGVYIRVBD-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate

tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate (PubChem CID 69367584) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate
PubChem CID69367584
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Nametert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)CNCCOc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C21H30N2O5/c1-20(2,3)27-17(24)14-22-11-13-26-16-9-7-8-15-10-12-23(18(15)16)19(25)28-21(4,5)6/h7-10,12,22H,11,13-14H2,1-6H3
InChIKeyRXJSEHGVYIRVBD-UHFFFAOYSA-N
XLogP3.73
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate (CID 69367584) is tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate is CC(C)(C)OC(=O)CNCCOc1cccc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate?
The InChIKey is RXJSEHGVYIRVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-20(2,3)27-17(24)14-22-11-13-26-16-9-7-8-15-10-12-23(18(15)16)19(25)28-21(4,5)6/h7-10,12,22H,11,13-14H2,1-6H3.
What are the key properties of tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate?
tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]indole-1-carboxylate is sourced from PubChem (CID 69367584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).