3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid

C24H27N3O3 — CID 11350255

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21
InChIInChI=1S/C24H27N3O3/c1-26(2)20(28)15-27-19-13-18(24(29)30)14-25-22(19)21(16-9-5-3-6-10-16)23(27)17-11-7-4-8-12-17/h4,7-8,11-14,16H,3,5-6,9-10,15H2,1-2H3,(H,29,30)
InChIKeyUQTGLTMVDNGUDG-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.54
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 11350255) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
PubChem CID11350255
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21
InChIInChI=1S/C24H27N3O3/c1-26(2)20(28)15-27-19-13-18(24(29)30)14-25-22(19)21(16-9-5-3-6-10-16)23(27)17-11-7-4-8-12-17/h4,7-8,11-14,16H,3,5-6,9-10,15H2,1-2H3,(H,29,30)
InChIKeyUQTGLTMVDNGUDG-UHFFFAOYSA-N
XLogP4.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 11350255) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is UQTGLTMVDNGUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26(2)20(28)15-27-19-13-18(24(29)30)14-25-22(19)21(16-9-5-3-6-10-16)23(27)17-11-7-4-8-12-17/h4,7-8,11-14,16H,3,5-6,9-10,15H2,1-2H3,(H,29,30).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 11350255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).