3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid

C21H22N2O2 — CID 514293

IUPAC3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)
InChIKeyIMSIOMFFQIHTHR-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.99
Rot. Bonds3

About 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid

3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 514293) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID514293
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)
InChIKeyIMSIOMFFQIHTHR-UHFFFAOYSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 514293) is 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid is Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)nc21.
What is the InChIKey of 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is IMSIOMFFQIHTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25).
What are the key properties of 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid?
3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 514293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).