1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C18H19BrN2O2 — CID 152787657

IUPAC1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1
InChIInChI=1S/C18H19BrN2O2/c1-3-18(23)21-9-13(10-21)8-14(22)11-20-7-6-15-12(2)16(19)4-5-17(15)20/h3-7,13H,1,8-11H2,2H3
InChIKeyRZDKUIABPZQOKB-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.32
Rot. Bonds5

About 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 152787657) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID152787657
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1
InChIInChI=1S/C18H19BrN2O2/c1-3-18(23)21-9-13(10-21)8-14(22)11-20-7-6-15-12(2)16(19)4-5-17(15)20/h3-7,13H,1,8-11H2,2H3
InChIKeyRZDKUIABPZQOKB-UHFFFAOYSA-N
XLogP3.32
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 159257357
tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
CID 157407969
2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
CID 158209114
N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
CID 157404635
1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 159808980
1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 158673373
1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 158002231
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
CID 147338913
1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 158293589
2-(3-iodo-5-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630660
6-[4-[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carbonyl]-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
CID 158077820
5,7-dichloro-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
CID 159515998

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 152787657) is 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1.
What is the InChIKey of 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is RZDKUIABPZQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-3-18(23)21-9-13(10-21)8-14(22)11-20-7-6-15-12(2)16(19)4-5-17(15)20/h3-7,13H,1,8-11H2,2H3.
What are the key properties of 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 375.27 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 152787657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).