(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C28H31NO3 — CID 7281992

IUPAC(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)cc1
InChIInChI=1S/C28H31NO3/c1-18-6-8-19(9-7-18)17-29-24-5-3-2-4-23(24)28(32,26(29)31)16-25(30)27-13-20-10-21(14-27)12-22(11-20)15-27/h2-9,20-22,32H,10-17H2,1H3/t20?,21?,22?,27?,28-/m1/s1
InChIKeyGOKQFTCWWZYZHN-OJDRVIBRSA-N
MW429.56 g/mol
LogP4.91
Rot. Bonds5

About (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 7281992) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID7281992
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)cc1
InChIInChI=1S/C28H31NO3/c1-18-6-8-19(9-7-18)17-29-24-5-3-2-4-23(24)28(32,26(29)31)16-25(30)27-13-20-10-21(14-27)12-22(11-20)15-27/h2-9,20-22,32H,10-17H2,1H3/t20?,21?,22?,27?,28-/m1/s1
InChIKeyGOKQFTCWWZYZHN-OJDRVIBRSA-N
XLogP4.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
CID 7281988
3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3759443
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7270818
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 7270819
(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7106531
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 7281992) is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is GOKQFTCWWZYZHN-OJDRVIBRSA-N. The full InChI is InChI=1S/C28H31NO3/c1-18-6-8-19(9-7-18)17-29-24-5-3-2-4-23(24)28(32,26(29)31)16-25(30)27-13-20-10-21(14-27)12-22(11-20)15-27/h2-9,20-22,32H,10-17H2,1H3/t20?,21?,22?,27?,28-/m1/s1.
What are the key properties of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.91, 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]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 7281992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).