N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide

C26H26BrN3O3 — CID 157404635

IUPACN-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(CC(=O)NCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H26BrN3O3/c1-2-26(33)30-14-19(15-30)10-22(31)17-29-16-20(23-12-21(27)8-9-24(23)29)11-25(32)28-13-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2,(H,28,32)
InChIKeyBNORJHSGKABDGN-UHFFFAOYSA-N
MW508.42 g/mol
LogP3.87
Rot. Bonds9

About N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide

N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide (PubChem CID 157404635) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
PubChem CID157404635
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC NameN-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(CC(=O)NCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H26BrN3O3/c1-2-26(33)30-14-19(15-30)10-22(31)17-29-16-20(23-12-21(27)8-9-24(23)29)11-25(32)28-13-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2,(H,28,32)
InChIKeyBNORJHSGKABDGN-UHFFFAOYSA-N
XLogP3.87
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
CID 146630748
2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
CID 158209114
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
CID 147338913
tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
CID 157407969
1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 152787657
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
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
CID 146630689
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
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-(3-benzyl-5-bromoindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-2,7-dimethyl-3-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 160505123
N-benzyl-2-(6-bromo-4-oxoquinolin-1-yl)acetamide
CID 100736190
1-(5-fluoroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
CID 159257357

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide (CID 157404635) is N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide is C=CC(=O)N1CC(CC(=O)Cn2cc(CC(=O)NCc3ccccc3)c3cc(Br)ccc32)C1.
What is the InChIKey of N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide?
The InChIKey is BNORJHSGKABDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-2-26(33)30-14-19(15-30)10-22(31)17-29-16-20(23-12-21(27)8-9-24(23)29)11-25(32)28-13-18-6-4-3-5-7-18/h2-9,12,16,19H,1,10-11,13-15,17H2,(H,28,32).
What are the key properties of N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide?
N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide has a molecular weight of 508.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide is sourced from PubChem (CID 157404635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).