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

C31H38N2O3 — CID 135497461

IUPAC(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C31H38N2O3/c1-5-6-12-28(34)30-27(18-31(3,4)19-29(30)35)32-16-15-24-21(2)33-26-14-13-23(17-25(24)26)36-20-22-10-8-7-9-11-22/h7-11,13-14,17,33-34H,5-6,12,15-16,18-20H2,1-4H3/b30-28+,32-27+
InChIKeyKJHSASCFDPMYKT-BXKKJYHISA-N
MW486.66 g/mol
LogP7.43
Rot. Bonds9

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

(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one (PubChem CID 135497461) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
PubChem CID135497461
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C31H38N2O3/c1-5-6-12-28(34)30-27(18-31(3,4)19-29(30)35)32-16-15-24-21(2)33-26-14-13-23(17-25(24)26)36-20-22-10-8-7-9-11-22/h7-11,13-14,17,33-34H,5-6,12,15-16,18-20H2,1-4H3/b30-28+,32-27+
InChIKeyKJHSASCFDPMYKT-BXKKJYHISA-N
XLogP7.43
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.43
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-hydroxybutylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 135497457
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylimino]cyclohexan-1-one
CID 135542312
(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
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
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
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
CID 40850874

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one (CID 135497461) is (2E)-2-(1-hydroxypentylidene)-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-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one is CCCC/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-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
The InChIKey is KJHSASCFDPMYKT-BXKKJYHISA-N. The full InChI is InChI=1S/C31H38N2O3/c1-5-6-12-28(34)30-27(18-31(3,4)19-29(30)35)32-16-15-24-21(2)33-26-14-13-23(17-25(24)26)36-20-22-10-8-7-9-11-22/h7-11,13-14,17,33-34H,5-6,12,15-16,18-20H2,1-4H3/b30-28+,32-27+.
What are the key properties of (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one?
(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one has a molecular weight of 486.66 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]cyclohexan-1-one is sourced from PubChem (CID 135497461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).