(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one

C25H33N3O3+2 — CID 7583733

IUPAC(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
SMILESCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CC[NH+](CC)CC3)c3ccccc32)cc1
InChIInChI=1S/C25H31N3O3/c1-3-19-9-11-20(12-10-19)23(29)17-25(31)21-7-5-6-8-22(21)28(24(25)30)18-27-15-13-26(4-2)14-16-27/h5-12,31H,3-4,13-18H2,1-2H3/p+2/t25-/m0/s1
InChIKeyWPLRLWSPHIUJBO-VWLOTQADSA-P
MW423.56 g/mol
LogP-0.18
Rot. Bonds7

About (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one

(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one (PubChem CID 7583733) has the molecular formula C25H33N3O3+2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
PubChem CID7583733
Molecular FormulaC25H33N3O3+2
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
SMILESCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CC[NH+](CC)CC3)c3ccccc32)cc1
InChIInChI=1S/C25H31N3O3/c1-3-19-9-11-20(12-10-19)23(29)17-25(31)21-7-5-6-8-22(21)28(24(25)30)18-27-15-13-26(4-2)14-16-27/h5-12,31H,3-4,13-18H2,1-2H3/p+2/t25-/m0/s1
InChIKeyWPLRLWSPHIUJBO-VWLOTQADSA-P
XLogP-0.18
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 6985575
3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-phenacylindol-2-one
CID 5053139
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 5212720
(3R)-1-[(3-chlorophenyl)methyl]-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 95244675
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 1216244
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7106531
(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 7680395
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one (CID 7583733) is (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one is CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(C[NH+]3CC[NH+](CC)CC3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one?
The InChIKey is WPLRLWSPHIUJBO-VWLOTQADSA-P. The full InChI is InChI=1S/C25H31N3O3/c1-3-19-9-11-20(12-10-19)23(29)17-25(31)21-7-5-6-8-22(21)28(24(25)30)18-27-15-13-26(4-2)14-16-27/h5-12,31H,3-4,13-18H2,1-2H3/p+2/t25-/m0/s1.
What are the key properties of (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one?
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one has a molecular weight of 423.56 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 7583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).