7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid

C13H12ClNO2 — CID 83969443

IUPAC7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid
SMILESC=CCn1c(C(=O)O)c(C)c2cccc(Cl)c21
InChIInChI=1S/C13H12ClNO2/c1-3-7-15-11(13(16)17)8(2)9-5-4-6-10(14)12(9)15/h3-6H,1,7H2,2H3,(H,16,17)
InChIKeyZYJXNIYDAIRLDJ-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.49
Rot. Bonds3

About 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid

7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid (PubChem CID 83969443) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid
PubChem CID83969443
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid
SMILESC=CCn1c(C(=O)O)c(C)c2cccc(Cl)c21
InChIInChI=1S/C13H12ClNO2/c1-3-7-15-11(13(16)17)8(2)9-5-4-6-10(14)12(9)15/h3-6H,1,7H2,2H3,(H,16,17)
InChIKeyZYJXNIYDAIRLDJ-UHFFFAOYSA-N
XLogP3.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,7-dimethoxy-3-methyl-1-prop-2-enylindole-2-carboxylic acid
CID 83969493
3,7-dimethyl-1-propylindole-2-carboxylic acid
CID 83969429
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
CID 105485401
(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
CID 42589641
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine
CID 11674963
1-(3-chloro-2-prop-2-enoxyphenyl)ethanone
CID 82078008
N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,2-diphenylacetamide
CID 43944230
7-[(2-chlorophenoxy)methyl]-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridine;hydrochloride
CID 11674962
(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(diethylamino)propan-2-ol
CID 42589607
2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
CID 4751038
4-(3-chloro-2-methylphenyl)-1-prop-2-enylpiperidine
CID 11507069

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid?
The IUPAC name of 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid (CID 83969443) is 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid is C=CCn1c(C(=O)O)c(C)c2cccc(Cl)c21.
What is the InChIKey of 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid?
The InChIKey is ZYJXNIYDAIRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-3-7-15-11(13(16)17)8(2)9-5-4-6-10(14)12(9)15/h3-6H,1,7H2,2H3,(H,16,17).
What are the key properties of 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid?
7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1-prop-2-enylindole-2-carboxylic acid is sourced from PubChem (CID 83969443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).