4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one

C20H22N2O3 — CID 54708143

IUPAC4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC1=O
InChIInChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)
InChIKeyMVUXMIXDFMUPLL-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.12
Rot. Bonds5

About 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one

4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one (PubChem CID 54708143) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one
PubChem CID54708143
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC1=O
InChIInChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)
InChIKeyMVUXMIXDFMUPLL-UHFFFAOYSA-N
XLogP3.12
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azaniumyl-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoate
CID 25200966
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
(2S)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11036086
3-(3-methylbut-2-enyl)-1H-pyridin-2-one
CID 170905325
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
6-chloro-3-(3-methylbut-2-enyl)-1H-indole
CID 11074898
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CID 85275545
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 51564726
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one (CID 54708143) is 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one is CC(=O)C1=C(O)C(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one?
The InChIKey is MVUXMIXDFMUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one?
4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one has a molecular weight of 338.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-2-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54708143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).