methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate

C18H16FN3O2 — CID 6881378

IUPACmethyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)21-20-10-14-12-22(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)19/h2-10,12H,11H2,1H3,(H,21,23)/b20-10+
InChIKeyDHLQWQFHIANLKN-KEBDBYFISA-N
MW325.34 g/mol
LogP3.52
Rot. Bonds4

About methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6881378) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6881378
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Namemethyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)21-20-10-14-12-22(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)19/h2-10,12H,11H2,1H3,(H,21,23)/b20-10+
InChIKeyDHLQWQFHIANLKN-KEBDBYFISA-N
XLogP3.52
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (CID 6881378) is methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is DHLQWQFHIANLKN-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-24-18(23)21-20-10-14-12-22(17-9-5-3-7-15(14)17)11-13-6-2-4-8-16(13)19/h2-10,12H,11H2,1H3,(H,21,23)/b20-10+.
What are the key properties of methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 325.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6881378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).