3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline

C18H18ClN3 — CID 110506575

IUPAC3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
SMILESCCn1cc(/C=N/Nc2ccc(C)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H18ClN3/c1-3-22-12-14(16-6-4-5-7-18(16)22)11-20-21-15-9-8-13(2)17(19)10-15/h4-12,21H,3H2,1-2H3/b20-11+
InChIKeySWXJVUGLBXEYDV-RGVLZGJSSA-N
MW311.82 g/mol
LogP5.07
Rot. Bonds4

About 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline

3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline (PubChem CID 110506575) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
PubChem CID110506575
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
SMILESCCn1cc(/C=N/Nc2ccc(C)c(Cl)c2)c2ccccc21
InChIInChI=1S/C18H18ClN3/c1-3-22-12-14(16-6-4-5-7-18(16)22)11-20-21-15-9-8-13(2)17(19)10-15/h4-12,21H,3H2,1-2H3/b20-11+
InChIKeySWXJVUGLBXEYDV-RGVLZGJSSA-N
XLogP5.07
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.82
LogP ≤ 55.07
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-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110506574
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
2-(2,5-dimethylphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 126364382
1-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 3502154
3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110505378
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
3-chloro-4-methyl-N-[(Z)-(1-methyl-2-phenylindol-3-yl)methylideneamino]aniline
CID 6108853
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511979
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]pyridin-4-amine
CID 21208933
4-(4-chlorophenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 110533680
5-[(2E)-2-[(1-ethylindol-3-yl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514494
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline (CID 110506575) is 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline is CCn1cc(/C=N/Nc2ccc(C)c(Cl)c2)c2ccccc21.
What is the InChIKey of 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline?
The InChIKey is SWXJVUGLBXEYDV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-3-22-12-14(16-6-4-5-7-18(16)22)11-20-21-15-9-8-13(2)17(19)10-15/h4-12,21H,3H2,1-2H3/b20-11+.
What are the key properties of 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline?
3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline has a molecular weight of 311.82 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110506575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).