3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid

C14H17NO3 — CID 83945682

IUPAC3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
SMILESCCCn1cc(C(C)O)c2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO3/c1-3-7-15-8-11(9(2)16)13-10(14(17)18)5-4-6-12(13)15/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyRSHIWYISPFFQQM-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.80
Rot. Bonds4

About 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid

3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid (PubChem CID 83945682) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
PubChem CID83945682
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid
SMILESCCCn1cc(C(C)O)c2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO3/c1-3-7-15-8-11(9(2)16)13-10(14(17)18)5-4-6-12(13)15/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyRSHIWYISPFFQQM-UHFFFAOYSA-N
XLogP2.80
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid?
The IUPAC name of 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid (CID 83945682) is 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid?
The canonical SMILES for 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid is CCCn1cc(C(C)O)c2c(C(=O)O)cccc21.
What is the InChIKey of 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid?
The InChIKey is RSHIWYISPFFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-7-15-8-11(9(2)16)13-10(14(17)18)5-4-6-12(13)15/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid?
3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-1-propylindole-4-carboxylic acid is sourced from PubChem (CID 83945682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).