1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid

C13H12ClNO2 — CID 106438900

IUPAC1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
SMILESC/C(=C/Cl)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12ClNO2/c1-9(7-14)8-15-6-5-10-11(13(16)17)3-2-4-12(10)15/h2-7H,8H2,1H3,(H,16,17)/b9-7-
InChIKeyHTWCVSLBLSDSDL-CLFYSBASSA-N
MW249.70 g/mol
LogP3.48
Rot. Bonds3

About 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid

1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid (PubChem CID 106438900) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
PubChem CID106438900
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
SMILESC/C(=C/Cl)Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12ClNO2/c1-9(7-14)8-15-6-5-10-11(13(16)17)3-2-4-12(10)15/h2-7H,8H2,1H3,(H,16,17)/b9-7-
InChIKeyHTWCVSLBLSDSDL-CLFYSBASSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole
CID 106440154
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]indole-4-carboxylic acid
CID 61489506
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]indole-4-carboxylic acid
CID 61488702
1-aminoindole-4-carboxylic acid
CID 141215789
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
CID 107043944
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid (CID 106438900) is 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid is C/C(=C/Cl)Cn1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid?
The InChIKey is HTWCVSLBLSDSDL-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-9(7-14)8-15-6-5-10-11(13(16)17)3-2-4-12(10)15/h2-7H,8H2,1H3,(H,16,17)/b9-7-.
What are the key properties of 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid?
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid is sourced from PubChem (CID 106438900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).