(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

C24H29N2O3+ — CID 6985575

IUPAC(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESCCc1ccc(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C24H28N2O3/c1-2-18-10-12-19(13-11-18)22(27)16-24(29)20-8-4-5-9-21(20)26(23(24)28)17-25-14-6-3-7-15-25/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3/p+1/t24-/m1/s1
InChIKeyZHOSOIVHEYWFRQ-XMMPIXPASA-O
MW393.51 g/mol
LogP2.08
Rot. Bonds6

About (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one

(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (PubChem CID 6985575) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
PubChem CID6985575
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
SMILESCCc1ccc(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C24H28N2O3/c1-2-18-10-12-19(13-11-18)22(27)16-24(29)20-8-4-5-9-21(20)26(23(24)28)17-25-14-6-3-7-15-25/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3/p+1/t24-/m1/s1
InChIKeyZHOSOIVHEYWFRQ-XMMPIXPASA-O
XLogP2.08
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one with MolForge

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Related Compounds

(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
CID 7583733
(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 7680395
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 9350088
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
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(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
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425987

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The IUPAC name of (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one (CID 6985575) is (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one.
What is the SMILES notation for (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The canonical SMILES for (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is CCc1ccc(C(=O)C[C@]2(O)C(=O)N(C[NH+]3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
The InChIKey is ZHOSOIVHEYWFRQ-XMMPIXPASA-O. The full InChI is InChI=1S/C24H28N2O3/c1-2-18-10-12-19(13-11-18)22(27)16-24(29)20-8-4-5-9-21(20)26(23(24)28)17-25-14-6-3-7-15-25/h4-5,8-13,29H,2-3,6-7,14-17H2,1H3/p+1/t24-/m1/s1.
What are the key properties of (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one?
(3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one has a molecular weight of 393.51 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one is sourced from PubChem (CID 6985575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).