tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate

C14H17N3O2 — CID 135401437

IUPACtert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-8-15-12-7-5-4-6-11(10)12/h4-9,15H,1-3H3,(H,17,18)/b16-9+
InChIKeyZXTRHVMIHVMJKJ-CXUHLZMHSA-N
MW259.31 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate

tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate (PubChem CID 135401437) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
PubChem CID135401437
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-8-15-12-7-5-4-6-11(10)12/h4-9,15H,1-3H3,(H,17,18)/b16-9+
InChIKeyZXTRHVMIHVMJKJ-CXUHLZMHSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate (CID 135401437) is tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The InChIKey is ZXTRHVMIHVMJKJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-8-15-12-7-5-4-6-11(10)12/h4-9,15H,1-3H3,(H,17,18)/b16-9+.
What are the key properties of tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate has a molecular weight of 259.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate is sourced from PubChem (CID 135401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).