tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate

C14H17N3O2 — CID 71668946

IUPACtert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-4-5-11-6-7-15-12(11)8-10/h4-9,15H,1-3H3,(H,17,18)/b16-9+
InChIKeyWIPUHYCXEZWRLF-CXUHLZMHSA-N
MW259.31 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate

tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate (PubChem CID 71668946) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate
PubChem CID71668946
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc2cc[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-4-5-11-6-7-15-12(11)8-10/h4-9,15H,1-3H3,(H,17,18)/b16-9+
InChIKeyWIPUHYCXEZWRLF-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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Related Compounds

tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate
CID 135648465
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
N-[(E)-1H-indol-6-ylmethylideneamino]-2-(2-methylphenoxy)acetamide
CID 90005294
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
(E)-N-[(E)-1H-indol-5-ylmethylideneamino]-3-[4-[(E)-3-[(2E)-2-(1H-indol-5-ylmethylidene)hydrazinyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 89119471
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-indole-6-carboxamide
CID 164880554
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
tert-butyl N-[(4-morpholin-4-ylphenyl)methylideneamino]carbamate
CID 2692504
methyl N-(naphthalen-2-ylmethylideneamino)carbamate
CID 909426
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
1H-indole-6-carbaldehyde;methoxymethane
CID 142993125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate (CID 71668946) is tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc2cc[nH]c2c1.
What is the InChIKey of tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate?
The InChIKey is WIPUHYCXEZWRLF-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-4-5-11-6-7-15-12(11)8-10/h4-9,15H,1-3H3,(H,17,18)/b16-9+.
What are the key properties of tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate?
tert-butyl N-[(E)-1H-indol-6-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-6-ylmethylideneamino]carbamate is sourced from PubChem (CID 71668946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).