2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one

C22H25NO2 — CID 136780704

IUPAC2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one
SMILESC[C@H](/N=C/C1=C(O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25NO2/c1-13(22-9-14-6-15(10-22)8-16(7-14)11-22)23-12-19-20(24)17-4-2-3-5-18(17)21(19)25/h2-5,12-16,24H,6-11H2,1H3/b23-12+/t13-,14?,15?,16?,22?/m0/s1
InChIKeySOVXQANXGDDZFK-MPJMGTAGSA-N
MW335.45 g/mol
LogP4.83
Rot. Bonds3

About 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one

2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one (PubChem CID 136780704) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one
PubChem CID136780704
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one
SMILESC[C@H](/N=C/C1=C(O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25NO2/c1-13(22-9-14-6-15(10-22)8-16(7-14)11-22)23-12-19-20(24)17-4-2-3-5-18(17)21(19)25/h2-5,12-16,24H,6-11H2,1H3/b23-12+/t13-,14?,15?,16?,22?/m0/s1
InChIKeySOVXQANXGDDZFK-MPJMGTAGSA-N
XLogP4.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one (CID 136780704) is 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one is C[C@H](/N=C/C1=C(O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is SOVXQANXGDDZFK-MPJMGTAGSA-N. The full InChI is InChI=1S/C22H25NO2/c1-13(22-9-14-6-15(10-22)8-16(7-14)11-22)23-12-19-20(24)17-4-2-3-5-18(17)21(19)25/h2-5,12-16,24H,6-11H2,1H3/b23-12+/t13-,14?,15?,16?,22?/m0/s1.
What are the key properties of 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one?
2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1-adamantyl)ethyl]iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 136780704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).