1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione

C22H19BrN2O3 — CID 73212526

IUPAC1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(/C=C/C(=O)N3CCCC3)cc21
InChIInChI=1S/C22H19BrN2O3/c23-17-7-3-16(4-8-17)14-25-19-9-5-15(13-18(19)21(27)22(25)28)6-10-20(26)24-11-1-2-12-24/h3-10,13H,1-2,11-12,14H2/b10-6+
InChIKeyDNXBSTPGKWIZQP-UXBLZVDNSA-N
MW439.31 g/mol
LogP3.81
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione

1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione (PubChem CID 73212526) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione
PubChem CID73212526
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(/C=C/C(=O)N3CCCC3)cc21
InChIInChI=1S/C22H19BrN2O3/c23-17-7-3-16(4-8-17)14-25-19-9-5-15(13-18(19)21(27)22(25)28)6-10-20(26)24-11-1-2-12-24/h3-10,13H,1-2,11-12,14H2/b10-6+
InChIKeyDNXBSTPGKWIZQP-UXBLZVDNSA-N
XLogP3.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212376
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212377
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 90645764
(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 122434893
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
5-bromo-1-[(4-chloro-3-fluorophenyl)methyl]indole-2,3-dione
CID 107882127
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
4-[(5-amino-2,3-dioxoindol-1-yl)methyl]-N-hydroxybenzamide
CID 155669332
(E)-3-(4-bromophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406527
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione (CID 73212526) is 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(/C=C/C(=O)N3CCCC3)cc21.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione?
The InChIKey is DNXBSTPGKWIZQP-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c23-17-7-3-16(4-8-17)14-25-19-9-5-15(13-18(19)21(27)22(25)28)6-10-20(26)24-11-1-2-12-24/h3-10,13H,1-2,11-12,14H2/b10-6+.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione?
1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione has a molecular weight of 439.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indole-2,3-dione is sourced from PubChem (CID 73212526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).