4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid

C17H22N2O4 — CID 172581946

IUPAC4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2ccc3ncc(OCCO)cc32)CC1
InChIInChI=1S/C17H22N2O4/c20-7-8-23-14-9-16-15(18-10-14)5-6-19(16)11-12-1-3-13(4-2-12)17(21)22/h5-6,9-10,12-13,20H,1-4,7-8,11H2,(H,21,22)
InChIKeyOBGFMTRMWBHMMX-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.30
Rot. Bonds6

About 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 172581946) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID172581946
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2ccc3ncc(OCCO)cc32)CC1
InChIInChI=1S/C17H22N2O4/c20-7-8-23-14-9-16-15(18-10-14)5-6-19(16)11-12-1-3-13(4-2-12)17(21)22/h5-6,9-10,12-13,20H,1-4,7-8,11H2,(H,21,22)
InChIKeyOBGFMTRMWBHMMX-UHFFFAOYSA-N
XLogP2.30
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 172581946) is 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2ccc3ncc(OCCO)cc32)CC1.
What is the InChIKey of 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OBGFMTRMWBHMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-7-8-23-14-9-16-15(18-10-14)5-6-19(16)11-12-1-3-13(4-2-12)17(21)22/h5-6,9-10,12-13,20H,1-4,7-8,11H2,(H,21,22).
What are the key properties of 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172581946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).