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

C25H26N2O2 — CID 135593682

IUPAC1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C25H26N2O2/c1-16-20(21-10-6-7-11-22(21)27-16)12-13-26-23-14-19(18-8-4-3-5-9-18)15-24(29)25(23)17(2)28/h3-11,19,27,29H,12-15H2,1-2H3/b26-23+/t19-/m1/s1
InChIKeyBSBCIZDLGWZOAC-GRYPHDSZSA-N
MW386.50 g/mol
LogP5.44
Rot. Bonds5

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

1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone (PubChem CID 135593682) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
PubChem CID135593682
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C25H26N2O2/c1-16-20(21-10-6-7-11-22(21)27-16)12-13-26-23-14-19(18-8-4-3-5-9-18)15-24(29)25(23)17(2)28/h3-11,19,27,29H,12-15H2,1-2H3/b26-23+/t19-/m1/s1
InChIKeyBSBCIZDLGWZOAC-GRYPHDSZSA-N
XLogP5.44
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.44
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)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
CID 136815419
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
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7120421
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 116866024
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxobutanamide
CID 71492148
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone (CID 135593682) is 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone is CC(=O)C1=C(O)C[C@H](c2ccccc2)C/C1=N\CCc1c(C)[nH]c2ccccc12.
What is the InChIKey of 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone?
The InChIKey is BSBCIZDLGWZOAC-GRYPHDSZSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16-20(21-10-6-7-11-22(21)27-16)12-13-26-23-14-19(18-8-4-3-5-9-18)15-24(29)25(23)17(2)28/h3-11,19,27,29H,12-15H2,1-2H3/b26-23+/t19-/m1/s1.
What are the key properties of 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone?
1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone is sourced from PubChem (CID 135593682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).