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

C20H25BrN4O3 — CID 177023527

IUPAC2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OC)C1.N/C(=C\c1c(Br)c[nH]c1N)c1ccccc1O
InChIInChI=1S/C12H12BrN3O.C8H13NO2/c13-9-6-16-12(15)8(9)5-10(14)7-3-1-2-4-11(7)17;1-3-8(10)9-5-4-7(6-9)11-2/h1-6,16-17H,14-15H2;3,7H,1,4-6H2,2H3/b10-5-;
InChIKeyOUZPWWHCKFRFPU-WIMVAJRLSA-N
MW449.35 g/mol
LogP2.94
Rot. Bonds4

About 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

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 (PubChem CID 177023527) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
PubChem CID177023527
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OC)C1.N/C(=C\c1c(Br)c[nH]c1N)c1ccccc1O
InChIInChI=1S/C12H12BrN3O.C8H13NO2/c13-9-6-16-12(15)8(9)5-10(14)7-3-1-2-4-11(7)17;1-3-8(10)9-5-4-7(6-9)11-2/h1-6,16-17H,14-15H2;3,7H,1,4-6H2,2H3/b10-5-;
InChIKeyOUZPWWHCKFRFPU-WIMVAJRLSA-N
XLogP2.94
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
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
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
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;pyridine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023079
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-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
CID 177024033
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177023350
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
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(OC)C1.N/C(=C\c1c(Br)c[nH]c1N)c1ccccc1O.
What is the InChIKey of 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?
The InChIKey is OUZPWWHCKFRFPU-WIMVAJRLSA-N. The full InChI is InChI=1S/C12H12BrN3O.C8H13NO2/c13-9-6-16-12(15)8(9)5-10(14)7-3-1-2-4-11(7)17;1-3-8(10)9-5-4-7(6-9)11-2/h1-6,16-17H,14-15H2;3,7H,1,4-6H2,2H3/b10-5-;.
What are the key properties of 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?
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 has a molecular weight of 449.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177023527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).