(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one

C23H22N2O5 — CID 40713766

IUPAC(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(O)c3)c2c1
InChIInChI=1S/C23H22N2O5/c1-13(26)20-21(14-4-3-5-16(27)10-14)25(23(29)22(20)28)9-8-15-12-24-19-7-6-17(30-2)11-18(15)19/h3-7,10-12,21,24,27-28H,8-9H2,1-2H3/t21-/m0/s1
InChIKeyCMCVZCIBRNUAPT-NRFANRHFSA-N
MW406.44 g/mol
LogP3.41
Rot. Bonds6

About (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (PubChem CID 40713766) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
PubChem CID40713766
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(O)c3)c2c1
InChIInChI=1S/C23H22N2O5/c1-13(26)20-21(14-4-3-5-16(27)10-14)25(23(29)22(20)28)9-8-15-12-24-19-7-6-17(30-2)11-18(15)19/h3-7,10-12,21,24,27-28H,8-9H2,1-2H3/t21-/m0/s1
InChIKeyCMCVZCIBRNUAPT-NRFANRHFSA-N
XLogP3.41
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 40713736
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 40696996
(4R)-4-(3-hydroxyphenyl)-5-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51719636
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2H-pyrrol-5-one
CID 51552216
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2H-pyrrol-5-one
CID 51552218
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 3349682
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-2-yl-2H-pyrrol-5-one
CID 51552220

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one (CID 40713766) is (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(O)c3)c2c1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
The InChIKey is CMCVZCIBRNUAPT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13(26)20-21(14-4-3-5-16(27)10-14)25(23(29)22(20)28)9-8-15-12-24-19-7-6-17(30-2)11-18(15)19/h3-7,10-12,21,24,27-28H,8-9H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one has a molecular weight of 406.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40713766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).