(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid

C13H12BrNO2 — CID 82502304

IUPAC(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)c2cccc(Br)c2n1C
InChIInChI=1S/C13H12BrNO2/c1-8-9(6-7-12(16)17)10-4-3-5-11(14)13(10)15(8)2/h3-7H,1-2H3,(H,16,17)/b7-6+
InChIKeyHAFVBVQDBZJGBM-VOTSOKGWSA-N
MW294.15 g/mol
LogP3.35
Rot. Bonds2

About (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid

(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid (PubChem CID 82502304) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid
PubChem CID82502304
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)c2cccc(Br)c2n1C
InChIInChI=1S/C13H12BrNO2/c1-8-9(6-7-12(16)17)10-4-3-5-11(14)13(10)15(8)2/h3-7H,1-2H3,(H,16,17)/b7-6+
InChIKeyHAFVBVQDBZJGBM-VOTSOKGWSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-bromo-1,2-dimethylindol-3-yl)methanamine
CID 82499510
8-bromo-1,3-dimethyl-2-oxoquinoline-4-carboxylic acid
CID 165474870
8-bromo-1,3-dimethyl-4-oxoquinoline-2-carboxylic acid
CID 82251615
3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid
CID 82502352
(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497374
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269277
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid (CID 82502304) is (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)c2cccc(Br)c2n1C.
What is the InChIKey of (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The InChIKey is HAFVBVQDBZJGBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-8-9(6-7-12(16)17)10-4-3-5-11(14)13(10)15(8)2/h3-7H,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid?
(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82502304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).