[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C20H20BrNO3 — CID 7882250

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccccc2Br)c(C)n1C1CC1
InChIInChI=1S/C20H20BrNO3/c1-13-11-17(14(2)22(13)16-8-9-16)19(23)12-25-20(24)10-7-15-5-3-4-6-18(15)21/h3-7,10-11,16H,8-9,12H2,1-2H3/b10-7+
InChIKeyIZERUMGIGQGRCF-JXMROGBWSA-N
MW402.29 g/mol
LogP4.64
Rot. Bonds6

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7882250) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7882250
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccccc2Br)c(C)n1C1CC1
InChIInChI=1S/C20H20BrNO3/c1-13-11-17(14(2)22(13)16-8-9-16)19(23)12-25-20(24)10-7-15-5-3-4-6-18(15)21/h3-7,10-11,16H,8-9,12H2,1-2H3/b10-7+
InChIKeyIZERUMGIGQGRCF-JXMROGBWSA-N
XLogP4.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617842
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791055
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675327
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700135

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7882250) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccccc2Br)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is IZERUMGIGQGRCF-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13-11-17(14(2)22(13)16-8-9-16)19(23)12-25-20(24)10-7-15-5-3-4-6-18(15)21/h3-7,10-11,16H,8-9,12H2,1-2H3/b10-7+.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 402.29 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7882250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).