1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one

C23H26N2O2 — CID 157411258

IUPAC1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one
SMILESCCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C)ccc12
InChIInChI=1S/C23H26N2O2/c1-6-19(26)13-24-17(5)22-20-8-7-14(2)12-21(20)25(23(22)27)18-10-15(3)9-16(4)11-18/h7-12,27H,6,13H2,1-5H3/b24-17+
InChIKeyYAJLQNVWHFXMQW-JJIBRWJFSA-N
MW362.47 g/mol
LogP5.05
Rot. Bonds5

About 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one

1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one (PubChem CID 157411258) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one.

Molecular Properties

Compound Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one
PubChem CID157411258
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one
SMILESCCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C)ccc12
InChIInChI=1S/C23H26N2O2/c1-6-19(26)13-24-17(5)22-20-8-7-14(2)12-21(20)25(23(22)27)18-10-15(3)9-16(4)11-18/h7-12,27H,6,13H2,1-5H3/b24-17+
InChIKeyYAJLQNVWHFXMQW-JJIBRWJFSA-N
XLogP5.05
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 135434959
CID 135434959
CID 11680777
CID 11680777
CID 11715928
CID 11715928
CID 135696733
CID 135696733
CID 135988997
CID 135988997
CID 878566
CID 878566
CID 73055022
CID 73055022
CID 136118701
CID 136118701
CID 136118702
CID 136118702
CID 1293921
CID 1293921
CID 135484394
CID 135484394
CID 135859914
CID 135859914

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one?
The IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one (CID 157411258) is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one.
What is the SMILES notation for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one?
The canonical SMILES for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one is CCC(=O)C/N=C(\C)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C)ccc12.
What is the InChIKey of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one?
The InChIKey is YAJLQNVWHFXMQW-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-6-19(26)13-24-17(5)22-20-8-7-14(2)12-21(20)25(23(22)27)18-10-15(3)9-16(4)11-18/h7-12,27H,6,13H2,1-5H3/b24-17+.
What are the key properties of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one?
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one has a molecular weight of 362.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]ethylideneamino]butan-2-one is sourced from PubChem (CID 157411258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).