(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one

C23H27N2O4+ — CID 7334070

IUPAC(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
SMILESCc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C23H26N2O4/c1-16-7-8-17(2)18(13-16)21(26)14-23(28)19-5-3-4-6-20(19)25(22(23)27)15-24-9-11-29-12-10-24/h3-8,13,28H,9-12,14-15H2,1-2H3/p+1/t23-/m1/s1
InChIKeyONGSNPTVOGXRQP-HSZRJFAPSA-O
MW395.48 g/mol
LogP0.98
Rot. Bonds5

About (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one

(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one (PubChem CID 7334070) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
PubChem CID7334070
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
SMILESCc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C23H26N2O4/c1-16-7-8-17(2)18(13-16)21(26)14-23(28)19-5-3-4-6-20(19)25(22(23)27)15-24-9-11-29-12-10-24/h3-8,13,28H,9-12,14-15H2,1-2H3/p+1/t23-/m1/s1
InChIKeyONGSNPTVOGXRQP-HSZRJFAPSA-O
XLogP0.98
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one with MolForge

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Related Compounds

(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288185
3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-phenacylindol-2-one
CID 5053139
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 806539
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288175
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 40796601
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131925
2-[(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetamide
CID 1289823
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1331654
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504
(3R)-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 957730

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The IUPAC name of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one (CID 7334070) is (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one.
What is the SMILES notation for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The canonical SMILES for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one is Cc1ccc(C)c(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)c1.
What is the InChIKey of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The InChIKey is ONGSNPTVOGXRQP-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-16-7-8-17(2)18(13-16)21(26)14-23(28)19-5-3-4-6-20(19)25(22(23)27)15-24-9-11-29-12-10-24/h3-8,13,28H,9-12,14-15H2,1-2H3/p+1/t23-/m1/s1.
What are the key properties of (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one has a molecular weight of 395.48 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one is sourced from PubChem (CID 7334070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).