3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid

C13H15NO3 — CID 83963715

IUPAC3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c(C(C)O)c[nH]c12
InChIInChI=1S/C13H15NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,8,14-15H,1-3H3,(H,16,17)
InChIKeyXKYHVPNFBLDNNY-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds2

About 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid

3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid (PubChem CID 83963715) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
PubChem CID83963715
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c(C(C)O)c[nH]c12
InChIInChI=1S/C13H15NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,8,14-15H,1-3H3,(H,16,17)
InChIKeyXKYHVPNFBLDNNY-UHFFFAOYSA-N
XLogP2.54
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid (CID 83963715) is 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid is Cc1cc(C(=O)O)c(C)c2c(C(C)O)c[nH]c12.
What is the InChIKey of 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid?
The InChIKey is XKYHVPNFBLDNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-6-4-9(13(16)17)7(2)11-10(8(3)15)5-14-12(6)11/h4-5,8,14-15H,1-3H3,(H,16,17).
What are the key properties of 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid?
3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4,7-dimethyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83963715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).