3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline

C17H16ClN3O — CID 110505378

IUPAC3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
SMILESCOc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl
InChIInChI=1S/C17H16ClN3O/c1-21-11-12(14-5-3-4-6-16(14)21)10-19-20-13-7-8-17(22-2)15(18)9-13/h3-11,20H,1-2H3/b19-10+
InChIKeyKFPFMYIDZZNVGB-VXLYETTFSA-N
MW313.79 g/mol
LogP4.29
Rot. Bonds4

About 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline

3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline (PubChem CID 110505378) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
PubChem CID110505378
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
SMILESCOc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl
InChIInChI=1S/C17H16ClN3O/c1-21-11-12(14-5-3-4-6-16(14)21)10-19-20-13-7-8-17(22-2)15(18)9-13/h3-11,20H,1-2H3/b19-10+
InChIKeyKFPFMYIDZZNVGB-VXLYETTFSA-N
XLogP4.29
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110506574
3-chloro-4-methoxy-N-[(E)-(2-methylphenyl)methylideneamino]aniline
CID 110505388
3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
CID 110505389
3,4-dichloro-N-[(Z)-(2-methoxyphenyl)methylideneamino]aniline
CID 7979466
3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
CID 110506575
1-(2,6-dichlorophenyl)-N-[(E)-(1-methylindol-3-yl)methylideneamino]methanamine
CID 19060080
3-chloro-N-[(E)-ethylideneamino]-4-methoxyaniline;ethane
CID 143225818
2-chloro-4-[(E)-[(3-chloro-4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136712103
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 23476934
4-[(E)-[(3-chloro-4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136712094
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 171980592

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline (CID 110505378) is 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline is COc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The InChIKey is KFPFMYIDZZNVGB-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-21-11-12(14-5-3-4-6-16(14)21)10-19-20-13-7-8-17(22-2)15(18)9-13/h3-11,20H,1-2H3/b19-10+.
What are the key properties of 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline has a molecular weight of 313.79 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline is sourced from PubChem (CID 110505378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).