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

C17H16ClN3 — CID 110506574

IUPAC3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
SMILESCc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl
InChIInChI=1S/C17H16ClN3/c1-12-7-8-14(9-16(12)18)20-19-10-13-11-21(2)17-6-4-3-5-15(13)17/h3-11,20H,1-2H3/b19-10+
InChIKeyGMMHWIMDMVFVBJ-VXLYETTFSA-N
MW297.79 g/mol
LogP4.59
Rot. Bonds3

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

3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline (PubChem CID 110506574) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
PubChem CID110506574
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
SMILESCc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl
InChIInChI=1S/C17H16ClN3/c1-12-7-8-14(9-16(12)18)20-19-10-13-11-21(2)17-6-4-3-5-15(13)17/h3-11,20H,1-2H3/b19-10+
InChIKeyGMMHWIMDMVFVBJ-VXLYETTFSA-N
XLogP4.59
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
CID 110506575
3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110505378
3-chloro-4-methyl-N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]aniline
CID 6108853
1-(2,6-dichlorophenyl)-N-[(E)-(1-methylindol-3-yl)methylideneamino]methanamine
CID 19060080
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 23476934
3-chloro-4-methyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110842502
1-(3-chlorophenyl)-3-[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 110537286
1-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 3502154
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
4-(4-chlorophenyl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 110534611
2-methyl-N-[(Z)-(1-methylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 110524912
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline (CID 110506574) is 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline is Cc1ccc(N/N=C/c2cn(C)c3ccccc23)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
The InChIKey is GMMHWIMDMVFVBJ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-12-7-8-14(9-16(12)18)20-19-10-13-11-21(2)17-6-4-3-5-15(13)17/h3-11,20H,1-2H3/b19-10+.
What are the key properties of 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline?
3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline has a molecular weight of 297.79 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline is sourced from PubChem (CID 110506574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).