2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide

C28H37BrN5O3+ — CID 153044252

IUPAC2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide
SMILESC=CC(O)=[N+]1CC(NC(=O)Cn2cc(CC(=O)N3CCCC4(CCCN(C)C4)C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C28H36BrN5O3/c1-3-26(36)34-15-22(16-34)30-25(35)17-33-14-20(23-13-21(29)6-7-24(23)33)12-27(37)32-11-5-9-28(19-32)8-4-10-31(2)18-28/h3,6-7,13-14,22H,1,4-5,8-12,15-19H2,2H3,(H,30,35)/p+1
InChIKeyVGHFWBRBQXHENQ-UHFFFAOYSA-O
MW571.54 g/mol
LogP2.93
Rot. Bonds6

About 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide

2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide (PubChem CID 153044252) has the molecular formula C28H37BrN5O3+ and a molecular weight of 571.54 g/mol. Its IUPAC name is 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide
PubChem CID153044252
Molecular FormulaC28H37BrN5O3+
Molecular Weight571.54 g/mol
Exact Mass570.21
IUPAC Name2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide
SMILESC=CC(O)=[N+]1CC(NC(=O)Cn2cc(CC(=O)N3CCCC4(CCCN(C)C4)C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C28H36BrN5O3/c1-3-26(36)34-15-22(16-34)30-25(35)17-33-14-20(23-13-21(29)6-7-24(23)33)12-27(37)32-11-5-9-28(19-32)8-4-10-31(2)18-28/h3,6-7,13-14,22H,1,4-5,8-12,15-19H2,2H3,(H,30,35)/p+1
InChIKeyVGHFWBRBQXHENQ-UHFFFAOYSA-O
XLogP2.93
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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-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-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630713
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-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
CID 157404635
2-(6-bromo-4-oxoquinolin-1-yl)-N-cyclooctylacetamide
CID 100737684
[4-[[2-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]acetyl]amino]cyclohexyl] carbamate
CID 166691590
2-(5-bromo-7-ethyl-3-methylindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630490
2-(4-bromo-2-methylphenyl)-1-[3-(hydroxymethyl)-3-methylpiperidin-1-yl]ethanone
CID 110008135
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-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
CID 146630838

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide?
The IUPAC name of 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide (CID 153044252) is 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide.
What is the SMILES notation for 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide?
The canonical SMILES for 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide is C=CC(O)=[N+]1CC(NC(=O)Cn2cc(CC(=O)N3CCCC4(CCCN(C)C4)C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide?
The InChIKey is VGHFWBRBQXHENQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36BrN5O3/c1-3-26(36)34-15-22(16-34)30-25(35)17-33-14-20(23-13-21(29)6-7-24(23)33)12-27(37)32-11-5-9-28(19-32)8-4-10-31(2)18-28/h3,6-7,13-14,22H,1,4-5,8-12,15-19H2,2H3,(H,30,35)/p+1.
What are the key properties of 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide?
2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide has a molecular weight of 571.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-oxoethyl]indol-1-yl]-N-[1-(1-hydroxyprop-2-enylidene)azetidin-1-ium-3-yl]acetamide is sourced from PubChem (CID 153044252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).