(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one

C27H32BrN3O3 — CID 143434097

IUPAC(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)N2CCN(C3CCCC3)CC2)c1)=C(/C)OC)c1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O3/c1-18(20-8-10-22(28)11-9-20)25(19(2)34-3)26(32)21-16-24(29-17-21)27(33)31-14-12-30(13-15-31)23-6-4-5-7-23/h8-11,16-17,23,29H,1,4-7,12-15H2,2-3H3/b25-19+
InChIKeyGGDBMRWMGOPMNF-NCELDCMTSA-N
MW526.48 g/mol
LogP5.29
Rot. Bonds7

About (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one

(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one (PubChem CID 143434097) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
PubChem CID143434097
Molecular FormulaC27H32BrN3O3
Molecular Weight526.48 g/mol
Exact Mass525.16
IUPAC Name(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one
SMILESC=C(/C(C(=O)c1c[nH]c(C(=O)N2CCN(C3CCCC3)CC2)c1)=C(/C)OC)c1ccc(Br)cc1
InChIInChI=1S/C27H32BrN3O3/c1-18(20-8-10-22(28)11-9-20)25(19(2)34-3)26(32)21-16-24(29-17-21)27(33)31-14-12-30(13-15-31)23-6-4-5-7-23/h8-11,16-17,23,29H,1,4-7,12-15H2,2-3H3/b25-19+
InChIKeyGGDBMRWMGOPMNF-NCELDCMTSA-N
XLogP5.29
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrrol-3-yl]-3-methoxy-2-(1-phenylethenyl)but-2-en-1-one
CID 143434226
N-cyclopropyl-4-[(E)-3-methoxy-2-(1-phenylethenyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
CID 143434241
(4-cyclopentylpiperazin-1-yl)-(2,4-dibromophenyl)methanone
CID 103882393
(4-chloro-1H-pyrrol-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 56820747
N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
(4-cyclopentylpiperazin-1-yl)-[3-(1-cyclopentylpiperidin-4-yl)-1H-indol-6-yl]methanone
CID 68564319
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
N-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741243
1-[5-[4-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 54878244
(5-bromo-3-pyridinyl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 60735608

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The IUPAC name of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one (CID 143434097) is (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one.
What is the SMILES notation for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The canonical SMILES for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one is C=C(/C(C(=O)c1c[nH]c(C(=O)N2CCN(C3CCCC3)CC2)c1)=C(/C)OC)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
The InChIKey is GGDBMRWMGOPMNF-NCELDCMTSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-18(20-8-10-22(28)11-9-20)25(19(2)34-3)26(32)21-16-24(29-17-21)27(33)31-14-12-30(13-15-31)23-6-4-5-7-23/h8-11,16-17,23,29H,1,4-7,12-15H2,2-3H3/b25-19+.
What are the key properties of (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one?
(E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one has a molecular weight of 526.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(4-bromophenyl)ethenyl]-1-[5-(4-cyclopentylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]-3-methoxybut-2-en-1-one is sourced from PubChem (CID 143434097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).