4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione

C20H24BrNO3 — CID 157377133

IUPAC4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione
SMILESCC(C)CC(CC(=O)c1cn(C)c2ccc(Br)cc12)C(=O)C1(C)CO1
InChIInChI=1S/C20H24BrNO3/c1-12(2)7-13(19(24)20(3)11-25-20)8-18(23)16-10-22(4)17-6-5-14(21)9-15(16)17/h5-6,9-10,12-13H,7-8,11H2,1-4H3
InChIKeyRXOLLBDFEOHIIC-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.53
Rot. Bonds7

About 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione

4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione (PubChem CID 157377133) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione.

Molecular Properties

Compound Name4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione
PubChem CID157377133
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione
SMILESCC(C)CC(CC(=O)c1cn(C)c2ccc(Br)cc12)C(=O)C1(C)CO1
InChIInChI=1S/C20H24BrNO3/c1-12(2)7-13(19(24)20(3)11-25-20)8-18(23)16-10-22(4)17-6-5-14(21)9-15(16)17/h5-6,9-10,12-13H,7-8,11H2,1-4H3
InChIKeyRXOLLBDFEOHIIC-UHFFFAOYSA-N
XLogP4.53
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
CID 82278720
(5-bromo-1-methylindol-3-yl)-cyclobutylmethanone
CID 82278845
5-bromo-N-(2-methoxyethyl)-1-methylindole-3-carboxamide
CID 172654547
1-(5-bromo-1-methylindol-3-yl)propan-2-ol
CID 83675916
(5-bromo-1-methylindol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 172654563
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(5-bromo-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073342
1-(6-chloro-1-methylindol-3-yl)-3,4,4-trimethylpentan-1-one
CID 116650978
1-(5-hydroxy-1-methylindol-3-yl)ethanone
CID 23552929
1-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)ethanone
CID 11171971
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The IUPAC name of 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione (CID 157377133) is 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione.
What is the SMILES notation for 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The canonical SMILES for 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione is CC(C)CC(CC(=O)c1cn(C)c2ccc(Br)cc12)C(=O)C1(C)CO1.
What is the InChIKey of 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
The InChIKey is RXOLLBDFEOHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-12(2)7-13(19(24)20(3)11-25-20)8-18(23)16-10-22(4)17-6-5-14(21)9-15(16)17/h5-6,9-10,12-13H,7-8,11H2,1-4H3.
What are the key properties of 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione?
4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione has a molecular weight of 406.32 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione is sourced from PubChem (CID 157377133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).