ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate

C22H25N3O3 — CID 6883719

IUPACethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cn(CCOc2cc(C)cc(C)c2)c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-4-27-22(26)24-23-14-18-15-25(21-8-6-5-7-20(18)21)9-10-28-19-12-16(2)11-17(3)13-19/h5-8,11-15H,4,9-10H2,1-3H3,(H,24,26)/b23-14+
InChIKeyYWGICCOARWKZKL-OEAKJJBVSA-N
MW379.46 g/mol
LogP4.42
Rot. Bonds7

About ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate

ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6883719) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6883719
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cn(CCOc2cc(C)cc(C)c2)c2ccccc12
InChIInChI=1S/C22H25N3O3/c1-4-27-22(26)24-23-14-18-15-25(21-8-6-5-7-20(18)21)9-10-28-19-12-16(2)11-17(3)13-19/h5-8,11-15H,4,9-10H2,1-3H3,(H,24,26)/b23-14+
InChIKeyYWGICCOARWKZKL-OEAKJJBVSA-N
XLogP4.42
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883749
ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126225126
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
1-(4-methylphenyl)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]thiourea
CID 3946085
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide
CID 3815761
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
ethyl 2-[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126353149
N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658957
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate (CID 6883719) is ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate is CCOC(=O)N/N=C/c1cn(CCOc2cc(C)cc(C)c2)c2ccccc12.
What is the InChIKey of ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is YWGICCOARWKZKL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-27-22(26)24-23-14-18-15-25(21-8-6-5-7-20(18)21)9-10-28-19-12-16(2)11-17(3)13-19/h5-8,11-15H,4,9-10H2,1-3H3,(H,24,26)/b23-14+.
What are the key properties of ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 379.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6883719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).