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

C25H30N2O3 — CID 158519169

IUPAC1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one
SMILESCC/C(=N\CC(=O)CCCO)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C)ccc12
InChIInChI=1S/C25H30N2O3/c1-5-22(26-15-20(29)7-6-10-28)24-21-9-8-16(2)14-23(21)27(25(24)30)19-12-17(3)11-18(4)13-19/h8-9,11-14,28,30H,5-7,10,15H2,1-4H3/b26-22+
InChIKeyDRRGGLTYTAIMQF-XTCLZLMSSA-N
MW406.53 g/mol
LogP4.80
Rot. Bonds8

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

1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one (PubChem CID 158519169) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one.

Molecular Properties

Compound Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one
PubChem CID158519169
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one
SMILESCC/C(=N\CC(=O)CCCO)c1c(O)n(-c2cc(C)cc(C)c2)c2cc(C)ccc12
InChIInChI=1S/C25H30N2O3/c1-5-22(26-15-20(29)7-6-10-28)24-21-9-8-16(2)14-23(21)27(25(24)30)19-12-17(3)11-18(4)13-19/h8-9,11-14,28,30H,5-7,10,15H2,1-4H3/b26-22+
InChIKeyDRRGGLTYTAIMQF-XTCLZLMSSA-N
XLogP4.80
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one?
The IUPAC name of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one (CID 158519169) is 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one.
What is the SMILES notation for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one?
The canonical SMILES for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one is CC/C(=N\CC(=O)CCCO)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]propylideneamino]-5-hydroxypentan-2-one?
The InChIKey is DRRGGLTYTAIMQF-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-22(26-15-20(29)7-6-10-28)24-21-9-8-16(2)14-23(21)27(25(24)30)19-12-17(3)11-18(4)13-19/h8-9,11-14,28,30H,5-7,10,15H2,1-4H3/b26-22+.
What are the key properties of 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one?
1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one has a molecular weight of 406.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3,5-dimethylphenyl)-2-hydroxy-6-methylindol-3-yl]propylideneamino]-5-hydroxypentan-2-one is sourced from PubChem (CID 158519169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).