methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate

C20H21N3O3 — CID 6880318

IUPACmethyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-25-20(24)22-21-14-16-15-23(19-11-6-5-10-18(16)19)12-7-13-26-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,24)/b21-14+
InChIKeyHFIDHOBZRQXZEX-KGENOOAVSA-N
MW351.41 g/mol
LogP3.80
Rot. Bonds7

About methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate (PubChem CID 6880318) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate
PubChem CID6880318
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N3O3/c1-25-20(24)22-21-14-16-15-23(19-11-6-5-10-18(16)19)12-7-13-26-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,24)/b21-14+
InChIKeyHFIDHOBZRQXZEX-KGENOOAVSA-N
XLogP3.80
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.80
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-phenoxypropyl)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-phenoxypropyl)indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate (CID 6880318) is methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate?
The InChIKey is HFIDHOBZRQXZEX-KGENOOAVSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-20(24)22-21-14-16-15-23(19-11-6-5-10-18(16)19)12-7-13-26-17-8-3-2-4-9-17/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,24)/b21-14+.
What are the key properties of methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.80, 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-phenoxypropyl)indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6880318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).