(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one

C30H36N2O3 — CID 135497457

IUPAC(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H36N2O3/c1-5-9-27(33)29-26(17-30(3,4)18-28(29)34)31-15-14-23-20(2)32-25-13-12-22(16-24(23)25)35-19-21-10-7-6-8-11-21/h6-8,10-13,16,32-33H,5,9,14-15,17-19H2,1-4H3/b29-27+,31-26+
InChIKeyHZVFEXTVPCSBIN-QVJXMLMCSA-N
MW472.63 g/mol
LogP7.04
Rot. Bonds8

About (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one (PubChem CID 135497457) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
PubChem CID135497457
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H36N2O3/c1-5-9-27(33)29-26(17-30(3,4)18-28(29)34)31-15-14-23-20(2)32-25-13-12-22(16-24(23)25)35-19-21-10-7-6-8-11-21/h6-8,10-13,16,32-33H,5,9,14-15,17-19H2,1-4H3/b29-27+,31-26+
InChIKeyHZVFEXTVPCSBIN-QVJXMLMCSA-N
XLogP7.04
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497461
2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylimino]cyclohexan-1-one
CID 135542312
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
3-[[butyl(methyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240325
3-[[benzyl(ethyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240333
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one (CID 135497457) is (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The InChIKey is HZVFEXTVPCSBIN-QVJXMLMCSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-5-9-27(33)29-26(17-30(3,4)18-28(29)34)31-15-14-23-20(2)32-25-13-12-22(16-24(23)25)35-19-21-10-7-6-8-11-21/h6-8,10-13,16,32-33H,5,9,14-15,17-19H2,1-4H3/b29-27+,31-26+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one has a molecular weight of 472.63 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one is sourced from PubChem (CID 135497457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).