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

C20H25BrN4O3 — CID 177023263

IUPAC1-[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
SMILESC=CC(=O)N1CCC(c2[nH]c(N)c(/C=C(\N)c3ccccc3O)c2Br)C1.CO
InChIInChI=1S/C19H21BrN4O2.CH4O/c1-2-16(26)24-8-7-11(10-24)18-17(20)13(19(22)23-18)9-14(21)12-5-3-4-6-15(12)25;1-2/h2-6,9,11,23,25H,1,7-8,10,21-22H2;2H,1H3/b14-9-;
InChIKeyGCWDVWNBQGREFE-WQRRWHLMSA-N
MW449.35 g/mol
LogP2.63
Rot. Bonds4

About 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

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 (PubChem CID 177023263) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177023263
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name1-[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
SMILESC=CC(=O)N1CCC(c2[nH]c(N)c(/C=C(\N)c3ccccc3O)c2Br)C1.CO
InChIInChI=1S/C19H21BrN4O2.CH4O/c1-2-16(26)24-8-7-11(10-24)18-17(20)13(19(22)23-18)9-14(21)12-5-3-4-6-15(12)25;1-2/h2-6,9,11,23,25H,1,7-8,10,21-22H2;2H,1H3/b14-9-;
InChIKeyGCWDVWNBQGREFE-WQRRWHLMSA-N
XLogP2.63
TPSA128.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(c2[nH]c(N)c(/C=C(\N)c3ccccc3O)c2Br)C1.CO.
What is the InChIKey of 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?
The InChIKey is GCWDVWNBQGREFE-WQRRWHLMSA-N. The full InChI is InChI=1S/C19H21BrN4O2.CH4O/c1-2-16(26)24-8-7-11(10-24)18-17(20)13(19(22)23-18)9-14(21)12-5-3-4-6-15(12)25;1-2/h2-6,9,11,23,25H,1,7-8,10,21-22H2;2H,1H3/b14-9-;.
What are the key properties of 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?
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 has a molecular weight of 449.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177023263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).