2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one

C19H23BrN4O2 — CID 177023819

IUPAC2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC1.Cc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br
InChIInChI=1S/C13H14BrN3O.C6H9NO/c1-7-12(14)9(13(16)17-7)6-10(15)8-4-2-3-5-11(8)18;1-2-6(8)7-4-3-5-7/h2-6,17-18H,15-16H2,1H3;2H,1,3-5H2/b10-6-;
InChIKeyDQQAKLHWNWTUJD-OTUCAILMSA-N
MW419.32 g/mol
LogP3.23
Rot. Bonds3

About 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one

2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one (PubChem CID 177023819) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
PubChem CID177023819
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC1.Cc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br
InChIInChI=1S/C13H14BrN3O.C6H9NO/c1-7-12(14)9(13(16)17-7)6-10(15)8-4-2-3-5-11(8)18;1-2-6(8)7-4-3-5-7/h2-6,17-18H,15-16H2,1H3;2H,1,3-5H2/b10-6-;
InChIKeyDQQAKLHWNWTUJD-OTUCAILMSA-N
XLogP3.23
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;ethane;methanol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023018
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
2-[(Z)-1-amino-2-(2-amino-4-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895
2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 177023527
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
CID 177023113
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024031
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide
CID 177023261
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;pyridine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023079
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
CID 177024002
1-[2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023514

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one (CID 177023819) is 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC1.Cc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br.
What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one?
The InChIKey is DQQAKLHWNWTUJD-OTUCAILMSA-N. The full InChI is InChI=1S/C13H14BrN3O.C6H9NO/c1-7-12(14)9(13(16)17-7)6-10(15)8-4-2-3-5-11(8)18;1-2-6(8)7-4-3-5-7/h2-6,17-18H,15-16H2,1H3;2H,1,3-5H2/b10-6-;.
What are the key properties of 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one?
2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one has a molecular weight of 419.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 177023819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).