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

C18H15Cl2N3O2 — CID 6880796

IUPACmethyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C18H15Cl2N3O2/c1-25-18(24)22-21-9-13-11-23(17-5-3-2-4-15(13)17)10-12-6-7-14(19)8-16(12)20/h2-9,11H,10H2,1H3,(H,22,24)/b21-9+
InChIKeySXRBATFGAUNDNA-ZVBGSRNCSA-N
MW376.24 g/mol
LogP4.69
Rot. Bonds4

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

methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6880796) has the molecular formula C18H15Cl2N3O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6880796
Molecular FormulaC18H15Cl2N3O2
Molecular Weight376.24 g/mol
Exact Mass375.05
IUPAC Namemethyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C18H15Cl2N3O2/c1-25-18(24)22-21-9-13-11-23(17-5-3-2-4-15(13)17)10-12-6-7-14(19)8-16(12)20/h2-9,11H,10H2,1H3,(H,22,24)/b21-9+
InChIKeySXRBATFGAUNDNA-ZVBGSRNCSA-N
XLogP4.69
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.69
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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (CID 6880796) is methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is SXRBATFGAUNDNA-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2/c1-25-18(24)22-21-9-13-11-23(17-5-3-2-4-15(13)17)10-12-6-7-14(19)8-16(12)20/h2-9,11H,10H2,1H3,(H,22,24)/b21-9+.
What are the key properties of methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 376.24 g/mol, XLogP of 4.69, 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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6880796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).