(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid

C13H12ClNO2 — CID 84741981

IUPAC(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2cc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C13H12ClNO2/c1-8-11(14)5-3-9-7-10(4-6-12(16)17)15(2)13(8)9/h3-7H,1-2H3,(H,16,17)/b6-4+
InChIKeyLFJZVVAGGZKDOG-GQCTYLIASA-N
MW249.70 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid

(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid (PubChem CID 84741981) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
PubChem CID84741981
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid
SMILESCc1c(Cl)ccc2cc(/C=C/C(=O)O)n(C)c12
InChIInChI=1S/C13H12ClNO2/c1-8-11(14)5-3-9-7-10(4-6-12(16)17)15(2)13(8)9/h3-7H,1-2H3,(H,16,17)/b6-4+
InChIKeyLFJZVVAGGZKDOG-GQCTYLIASA-N
XLogP3.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.24
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-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84634044
(E)-3-(6-chloro-7-methyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84642469
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
6-chloro-1,7-dimethylbenzimidazole-2-carboxylic acid
CID 84624653
(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
CID 84628619
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
CID 66913319
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82495984

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid (CID 84741981) is (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid is Cc1c(Cl)ccc2cc(/C=C/C(=O)O)n(C)c12.
What is the InChIKey of (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid?
The InChIKey is LFJZVVAGGZKDOG-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-11(14)5-3-9-7-10(4-6-12(16)17)15(2)13(8)9/h3-7H,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid?
(E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid has a molecular weight of 249.70 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-1,7-dimethylindol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84741981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).