3,7-dimethyl-1H-indole-2-carboxylic acid;ethane

C13H17NO2 — CID 145321259

IUPAC3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)[nH]c2c(C)cccc12
InChIInChI=1S/C11H11NO2.C2H6/c1-6-4-3-5-8-7(2)10(11(13)14)12-9(6)8;1-2/h3-5,12H,1-2H3,(H,13,14);1-2H3
InChIKeyLHMRGEPHRFDMJF-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.51
Rot. Bonds1

About 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane

3,7-dimethyl-1H-indole-2-carboxylic acid;ethane (PubChem CID 145321259) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
PubChem CID145321259
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)[nH]c2c(C)cccc12
InChIInChI=1S/C11H11NO2.C2H6/c1-6-4-3-5-8-7(2)10(11(13)14)12-9(6)8;1-2/h3-5,12H,1-2H3,(H,13,14);1-2H3
InChIKeyLHMRGEPHRFDMJF-UHFFFAOYSA-N
XLogP3.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane?
The IUPAC name of 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane (CID 145321259) is 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane.
What is the SMILES notation for 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane?
The canonical SMILES for 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane is CC.Cc1c(C(=O)O)[nH]c2c(C)cccc12.
What is the InChIKey of 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane?
The InChIKey is LHMRGEPHRFDMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C2H6/c1-6-4-3-5-8-7(2)10(11(13)14)12-9(6)8;1-2/h3-5,12H,1-2H3,(H,13,14);1-2H3.
What are the key properties of 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane?
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane has a molecular weight of 219.28 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1H-indole-2-carboxylic acid;ethane is sourced from PubChem (CID 145321259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).