2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C19H22BrN3O2 — CID 146630490

IUPAC2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(Br)cc(CC)c32)C1
InChIInChI=1S/C19H22BrN3O2/c1-4-13-6-14(20)7-16-12(3)8-23(19(13)16)11-17(24)21-15-9-22(10-15)18(25)5-2/h5-8,15H,2,4,9-11H2,1,3H3,(H,21,24)
InChIKeyGCTRFRZTEPEMBJ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.79
Rot. Bonds5

About 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630490) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630490
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(Br)cc(CC)c32)C1
InChIInChI=1S/C19H22BrN3O2/c1-4-13-6-14(20)7-16-12(3)8-23(19(13)16)11-17(24)21-15-9-22(10-15)18(25)5-2/h5-8,15H,2,4,9-11H2,1,3H3,(H,21,24)
InChIKeyGCTRFRZTEPEMBJ-UHFFFAOYSA-N
XLogP2.79
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630501
2-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630681
2-[3-methyl-5-(trifluoromethyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630932
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
N-benzyl-2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indol-3-yl]acetamide
CID 146630748
2-(3-iodo-5-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630660
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylcyclohexyl)indole-3-carboxamide
CID 146630689
2-[5-bromo-3-[2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl]indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631202
2-(5-fluoroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631220
2-(6-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630662
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
CID 146630838
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide
CID 160779326

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630490) is 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C)c3cc(Br)cc(CC)c32)C1.
What is the InChIKey of 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is GCTRFRZTEPEMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-4-13-6-14(20)7-16-12(3)8-23(19(13)16)11-17(24)21-15-9-22(10-15)18(25)5-2/h5-8,15H,2,4,9-11H2,1,3H3,(H,21,24).
What are the key properties of 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 404.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).