(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid

C13H12BrNO2 — CID 82278720

IUPAC(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO2/c1-8(5-13(16)17)11-7-15(2)12-4-3-9(14)6-10(11)12/h3-7H,1-2H3,(H,16,17)/b8-5+
InChIKeyQFLVZTUMZMWNJB-VMPITWQZSA-N
MW294.15 g/mol
LogP3.43
Rot. Bonds2

About (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid

(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid (PubChem CID 82278720) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
PubChem CID82278720
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO2/c1-8(5-13(16)17)11-7-15(2)12-4-3-9(14)6-10(11)12/h3-7H,1-2H3,(H,16,17)/b8-5+
InChIKeyQFLVZTUMZMWNJB-VMPITWQZSA-N
XLogP3.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
(5-bromo-1-methylindol-3-yl)-cyclobutylmethanone
CID 82278845
5-bromo-N-(2-methoxyethyl)-1-methylindole-3-carboxamide
CID 172654547
(5-bromo-1-methylindol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 172654563
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
1-(5-hydroxy-1-methylindol-3-yl)ethanone
CID 23552929
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
6-bromo-1-methylquinolin-4-one
CID 1377385
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
4-(5-bromo-1-methylindol-3-yl)-1-(2-methyloxiran-2-yl)-2-(2-methylpropyl)butane-1,4-dione
CID 157377133

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid (CID 82278720) is (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid is C/C(=C\C(=O)O)c1cn(C)c2ccc(Br)cc12.
What is the InChIKey of (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid?
The InChIKey is QFLVZTUMZMWNJB-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-8(5-13(16)17)11-7-15(2)12-4-3-9(14)6-10(11)12/h3-7H,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid?
(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid is sourced from PubChem (CID 82278720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).