(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid

C13H12BrNO2 — CID 82502305

IUPAC(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)n(C)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO2/c1-8-10-7-9(14)3-4-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+
InChIKeyFTCPPSHKZVXAHH-AATRIKPKSA-N
MW294.15 g/mol
LogP3.35
Rot. Bonds2

About (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid

(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid (PubChem CID 82502305) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
PubChem CID82502305
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)n(C)c2ccc(Br)cc12
InChIInChI=1S/C13H12BrNO2/c1-8-10-7-9(14)3-4-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+
InChIKeyFTCPPSHKZVXAHH-AATRIKPKSA-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'}

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Related Compounds

(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82495984
(E)-3-(6-chloro-5-methoxy-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 98035169
2,10-dibromo-5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025396
6-bromo-3-iodo-1,4-dimethylquinolin-2-one
CID 146585096
3-amino-5-bromo-1-methylindole-2-carboxylic acid
CID 83825958
3-(6-bromo-3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 69130851
(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497374
(E)-3-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 39196018
2-(5-bromo-1,2-dimethylindol-3-yl)acetamide
CID 82502196
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
CID 82278720
4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
CID 82502307

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid (CID 82502305) is (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)n(C)c2ccc(Br)cc12.
What is the InChIKey of (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid?
The InChIKey is FTCPPSHKZVXAHH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-8-10-7-9(14)3-4-12(10)15(2)11(8)5-6-13(16)17/h3-7H,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid?
(E)-3-(5-bromo-1,3-dimethylindol-2-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-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 82502305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).