(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one

C27H29NO3 — CID 7281988

IUPAC(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29NO3/c29-24(26-13-19-10-20(14-26)12-21(11-19)15-26)16-27(31)22-8-4-5-9-23(22)28(25(27)30)17-18-6-2-1-3-7-18/h1-9,19-21,31H,10-17H2/t19?,20?,21?,26?,27-/m1/s1
InChIKeySNRUCBFFVVLFCI-XRXOXJPUSA-N
MW415.53 g/mol
LogP4.60
Rot. Bonds5

About (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one

(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one (PubChem CID 7281988) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
PubChem CID7281988
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29NO3/c29-24(26-13-19-10-20(14-26)12-21(11-19)15-26)16-27(31)22-8-4-5-9-23(22)28(25(27)30)17-18-6-2-1-3-7-18/h1-9,19-21,31H,10-17H2/t19?,20?,21?,26?,27-/m1/s1
InChIKeySNRUCBFFVVLFCI-XRXOXJPUSA-N
XLogP4.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7281992
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986
1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2956599
(3R)-1-benzyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1295142
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 40874836
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
(3S)-1-benzyl-3-hydroxy-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 2210775

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one (CID 7281988) is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one?
The InChIKey is SNRUCBFFVVLFCI-XRXOXJPUSA-N. The full InChI is InChI=1S/C27H29NO3/c29-24(26-13-19-10-20(14-26)12-21(11-19)15-26)16-27(31)22-8-4-5-9-23(22)28(25(27)30)17-18-6-2-1-3-7-18/h1-9,19-21,31H,10-17H2/t19?,20?,21?,26?,27-/m1/s1.
What are the key properties of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one?
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one has a molecular weight of 415.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one is sourced from PubChem (CID 7281988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).