1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone

C26H28N2O2 — CID 136815419

IUPAC1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(C)cc12
InChIInChI=1S/C26H28N2O2/c1-16-9-10-23-22(13-16)21(17(2)28-23)11-12-27-24-14-20(19-7-5-4-6-8-19)15-25(30)26(24)18(3)29/h4-10,13,20,28,30H,11-12,14-15H2,1-3H3/b27-24+/t20-/m1/s1
InChIKeyCBKSNXIBWMSHMG-PZHAEXOUSA-N
MW400.52 g/mol
LogP5.75
Rot. Bonds5

About 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone

1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone (PubChem CID 136815419) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
PubChem CID136815419
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(C)cc12
InChIInChI=1S/C26H28N2O2/c1-16-9-10-23-22(13-16)21(17(2)28-23)11-12-27-24-14-20(19-7-5-4-6-8-19)15-25(30)26(24)18(3)29/h4-10,13,20,28,30H,11-12,14-15H2,1-3H3/b27-24+/t20-/m1/s1
InChIKeyCBKSNXIBWMSHMG-PZHAEXOUSA-N
XLogP5.75
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
CID 135593682
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7120421
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288659
2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288663
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
CID 7288525
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
3-(2-methyl-5-phenyl-1H-indol-3-yl)propanoic acid
CID 98035044
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464817
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone (CID 136815419) is 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone is CC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccc(C)cc12.
What is the InChIKey of 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone?
The InChIKey is CBKSNXIBWMSHMG-PZHAEXOUSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-16-9-10-23-22(13-16)21(17(2)28-23)11-12-27-24-14-20(19-7-5-4-6-8-19)15-25(30)26(24)18(3)29/h4-10,13,20,28,30H,11-12,14-15H2,1-3H3/b27-24+/t20-/m1/s1.
What are the key properties of 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone?
1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone has a molecular weight of 400.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone is sourced from PubChem (CID 136815419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).