N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide

C16H17BrN4O2 — CID 177023261

IUPACN-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br
InChIInChI=1S/C16H17BrN4O2/c1-2-14(23)20-8-12-15(17)10(16(19)21-12)7-11(18)9-5-3-4-6-13(9)22/h2-7,21-22H,1,8,18-19H2,(H,20,23)/b11-7-
InChIKeyVCFZFKJNDSGBQG-XFFZJAGNSA-N
MW377.24 g/mol
LogP2.32
Rot. Bonds5

About N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide

N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide (PubChem CID 177023261) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide
PubChem CID177023261
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC NameN-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br
InChIInChI=1S/C16H17BrN4O2/c1-2-14(23)20-8-12-15(17)10(16(19)21-12)7-11(18)9-5-3-4-6-13(9)22/h2-7,21-22H,1,8,18-19H2,(H,20,23)/b11-7-
InChIKeyVCFZFKJNDSGBQG-XFFZJAGNSA-N
XLogP2.32
TPSA117.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.32
H-Bond Donors ≤ 55
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-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819
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-bromo-1H-pyrrol-3-yl)ethenyl]phenol;ethane;methanol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023018
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
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
N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177024138
2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177024025
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-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177022755
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-[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
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
CID 177023703

Frequently Asked Questions

What is the IUPAC name of N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide (CID 177023261) is N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1Br.
What is the InChIKey of N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide?
The InChIKey is VCFZFKJNDSGBQG-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-2-14(23)20-8-12-15(17)10(16(19)21-12)7-11(18)9-5-3-4-6-13(9)22/h2-7,21-22H,1,8,18-19H2,(H,20,23)/b11-7-.
What are the key properties of N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide?
N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide has a molecular weight of 377.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 177023261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).