(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one

C22H21BrNO+ — CID 7004086

IUPAC(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2/p+1/b12-11+
InChIKeySGJCWZQCTZPTIL-VAWYXSNFSA-O
MW395.32 g/mol
LogP3.83
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one (PubChem CID 7004086) has the molecular formula C22H21BrNO+ and a molecular weight of 395.32 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one
PubChem CID7004086
Molecular FormulaC22H21BrNO+
Molecular Weight395.32 g/mol
Exact Mass394.08
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2/p+1/b12-11+
InChIKeySGJCWZQCTZPTIL-VAWYXSNFSA-O
XLogP3.83
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one
CID 4140745
3-[2-(azepan-1-yl)-3H-inden-1-yl]-1-(3-bromophenyl)prop-2-en-1-one
CID 2778153
(Z)-1-(4-bromophenyl)-3-(3-morpholin-4-yl-1,4-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 134868175
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
10H-anthracen-9-one;(E)-1,3-diphenylprop-2-en-1-one
CID 158511219
1-(4-methylphenyl)-3-(2-pyrrolidin-1-yl-3,4-dihydronaphthalen-1-yl)prop-2-en-1-one
CID 3481310
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
(E)-1-(4-bromophenyl)-3-(3-iodophenyl)prop-2-en-1-one
CID 6016259
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one (CID 7004086) is (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one is O=C(/C=C/C1=C([NH+]2CCCC2)Cc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The InChIKey is SGJCWZQCTZPTIL-VAWYXSNFSA-O. The full InChI is InChI=1S/C22H20BrNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2/p+1/b12-11+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one has a molecular weight of 395.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-ium-1-yl-3H-inden-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).