methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate

C21H23N3O3 — CID 6885099

IUPACmethyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-16-8-10-18(11-9-16)27-13-5-12-24-15-17(14-22-23-21(25)26-2)19-6-3-4-7-20(19)24/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)/b22-14+
InChIKeyQNZUVINATWHYDT-HYARGMPZSA-N
MW365.43 g/mol
LogP4.11
Rot. Bonds7

About methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6885099) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6885099
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namemethyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H23N3O3/c1-16-8-10-18(11-9-16)27-13-5-12-24-15-17(14-22-23-21(25)26-2)19-6-3-4-7-20(19)24/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)/b22-14+
InChIKeyQNZUVINATWHYDT-HYARGMPZSA-N
XLogP4.11
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate (CID 6885099) is methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is QNZUVINATWHYDT-HYARGMPZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-8-10-18(11-9-16)27-13-5-12-24-15-17(14-22-23-21(25)26-2)19-6-3-4-7-20(19)24/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,23,25)/b22-14+.
What are the key properties of methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 365.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6885099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).