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

C18H16ClN3O2 — CID 6864443

IUPACmethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C18H16ClN3O2/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+
InChIKeyNJFAFTCVYWXCCK-KEBDBYFISA-N
MW341.80 g/mol
LogP4.03
Rot. Bonds4

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

methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (PubChem CID 6864443) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
PubChem CID6864443
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Namemethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C18H16ClN3O2/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+
InChIKeyNJFAFTCVYWXCCK-KEBDBYFISA-N
XLogP4.03
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.03
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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Related Compounds

ethyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 6880922
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
2-anilino-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126385953
N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143817
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577818
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 1277223
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate (CID 6864443) is methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
The InChIKey is NJFAFTCVYWXCCK-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN3O2/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-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate has a molecular weight of 341.80 g/mol, XLogP of 4.03, 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-chlorophenyl)methyl]indol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).