methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate

C21H23N3O3 — CID 6883749

IUPACmethyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-15-8-9-18(12-16(15)2)27-11-10-24-14-17(13-22-23-21(25)26-3)19-6-4-5-7-20(19)24/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)/b22-13+
InChIKeyAZSLHSJVWAAGQR-LPYMAVHISA-N
MW365.43 g/mol
LogP4.03
Rot. Bonds6

About methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6883749) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6883749
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namemethyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-15-8-9-18(12-16(15)2)27-11-10-24-14-17(13-22-23-21(25)26-3)19-6-4-5-7-20(19)24/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)/b22-13+
InChIKeyAZSLHSJVWAAGQR-LPYMAVHISA-N
XLogP4.03
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.03
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

ethyl N-[(E)-[1-[2-(3,5-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate
CID 6883719
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6864443
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
(3E)-3-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 6106896
N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 3973281
N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126225126
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075461
2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5033180
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 19173360
methyl N-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 3633129

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate (CID 6883749) is methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is AZSLHSJVWAAGQR-LPYMAVHISA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-8-9-18(12-16(15)2)27-11-10-24-14-17(13-22-23-21(25)26-3)19-6-4-5-7-20(19)24/h4-9,12-14H,10-11H2,1-3H3,(H,23,25)/b22-13+.
What are the key properties of methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 365.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6883749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).