1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid

C13H12ClNO2 — CID 117377902

IUPAC1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid
SMILESCn1cc(Cl)c2cc(C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H12ClNO2/c1-15-7-10(14)9-6-8(2-3-11(9)15)13(4-5-13)12(16)17/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyGZELCJLOSVQGBX-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.95
Rot. Bonds2

About 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid

1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117377902) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117377902
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid
SMILESCn1cc(Cl)c2cc(C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H12ClNO2/c1-15-7-10(14)9-6-8(2-3-11(9)15)13(4-5-13)12(16)17/h2-3,6-7H,4-5H2,1H3,(H,16,17)
InChIKeyGZELCJLOSVQGBX-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid (CID 117377902) is 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid is Cn1cc(Cl)c2cc(C3(C(=O)O)CC3)ccc21.
What is the InChIKey of 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is GZELCJLOSVQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-15-7-10(14)9-6-8(2-3-11(9)15)13(4-5-13)12(16)17/h2-3,6-7H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid?
1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-methylindol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117377902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).