3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one

C25H31N2O4+ — CID 5212720

IUPAC3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C25H30N2O4/c1-24(2,3)19-10-8-18(9-11-19)22(28)16-25(30)20-6-4-5-7-21(20)27(23(25)29)17-26-12-14-31-15-13-26/h4-11,30H,12-17H2,1-3H3/p+1
InChIKeyMFDYBPCKVDDNSI-UHFFFAOYSA-O
MW423.53 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one

3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one (PubChem CID 5212720) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
PubChem CID5212720
Molecular FormulaC25H31N2O4+
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
SMILESCC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)cc1
InChIInChI=1S/C25H30N2O4/c1-24(2,3)19-10-8-18(9-11-19)22(28)16-25(30)20-6-4-5-7-21(20)27(23(25)29)17-26-12-14-31-15-13-26/h4-11,30H,12-17H2,1-3H3/p+1
InChIKeyMFDYBPCKVDDNSI-UHFFFAOYSA-O
XLogP1.66
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)-3-phenacylindol-2-one
CID 5053139
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288185
(3R)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7334070
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
(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-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 6985575
(3S)-3-[2-(4-ethylphenyl)-2-oxoethyl]-1-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-hydroxyindol-2-one
CID 7583733
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088476
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 1216204
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 1216234
(3R)-3-hydroxy-1-(morpholin-4-ylmethyl)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 7046085
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one (CID 5212720) is 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one is CC(C)(C)c1ccc(C(=O)CC2(O)C(=O)N(C[NH+]3CCOCC3)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
The InChIKey is MFDYBPCKVDDNSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-24(2,3)19-10-8-18(9-11-19)22(28)16-25(30)20-6-4-5-7-21(20)27(23(25)29)17-26-12-14-31-15-13-26/h4-11,30H,12-17H2,1-3H3/p+1.
What are the key properties of 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one?
3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one has a molecular weight of 423.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one is sourced from PubChem (CID 5212720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).