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

C12H13N3O2 — CID 135400614

IUPACethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)15-14-8-9-7-13-11-6-4-3-5-10(9)11/h3-8,13H,2H2,1H3,(H,15,16)/b14-8+
InChIKeyVBGDKFQXGPPXFG-RIYZIHGNSA-N
MW231.25 g/mol
LogP2.25
Rot. Bonds3

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

ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate (PubChem CID 135400614) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
PubChem CID135400614
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)15-14-8-9-7-13-11-6-4-3-5-10(9)11/h3-8,13H,2H2,1H3,(H,15,16)/b14-8+
InChIKeyVBGDKFQXGPPXFG-RIYZIHGNSA-N
XLogP2.25
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.25
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

Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Alpha-Ethyltryptamine
CID 8367
N,N-Diethyltryptamine
CID 6090
1H-Indol-3-Ylmethanamine
CID 472107
3-Indoleacrylic acid
CID 5375048
Tryptamine hydrochloride
CID 67652
N-Acetyltryptamine
CID 70547

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate (CID 135400614) is ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate is CCOC(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
The InChIKey is VBGDKFQXGPPXFG-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)15-14-8-9-7-13-11-6-4-3-5-10(9)11/h3-8,13H,2H2,1H3,(H,15,16)/b14-8+.
What are the key properties of ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate?
ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate has a molecular weight of 231.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-1H-indol-3-ylmethylideneamino]carbamate is sourced from PubChem (CID 135400614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).