(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one

C22H26BrNO3 — CID 40874836

IUPAC(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)C23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIInChI=1S/C22H26BrNO3/c1-2-24-18-4-3-16(23)8-17(18)22(27,20(24)26)12-19(25)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15,27H,2,5-7,9-12H2,1H3/t13?,14?,15?,21?,22-/m1/s1
InChIKeyXTEFAQXBUWIHOB-IQTJVCNSSA-N
MW432.36 g/mol
LogP4.18
Rot. Bonds4

About (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one

(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one (PubChem CID 40874836) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
PubChem CID40874836
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)C23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21
InChIInChI=1S/C22H26BrNO3/c1-2-24-18-4-3-16(23)8-17(18)22(27,20(24)26)12-19(25)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15,27H,2,5-7,9-12H2,1H3/t13?,14?,15?,21?,22-/m1/s1
InChIKeyXTEFAQXBUWIHOB-IQTJVCNSSA-N
XLogP4.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1300345
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-1-benzyl-3-hydroxyindol-2-one
CID 7281988
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7281992
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7281039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one (CID 40874836) is (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)[C@@](O)(CC(=O)C23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21.
What is the InChIKey of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is XTEFAQXBUWIHOB-IQTJVCNSSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-2-24-18-4-3-16(23)8-17(18)22(27,20(24)26)12-19(25)21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,13-15,27H,2,5-7,9-12H2,1H3/t13?,14?,15?,21?,22-/m1/s1.
What are the key properties of (3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
(3R)-3-[2-(1-adamantyl)-2-oxoethyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 432.36 g/mol, XLogP of 4.18, 4 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]-5-bromo-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 40874836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).