2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

C31H30N4O5S — CID 59700146

IUPAC2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C31H30N4O5S/c1-5-34(6-2)29-26(31(36)37)16-22(17-32-29)21-15-25-27(24-9-7-8-10-28(24)40-4)19-35(30(25)33-18-21)41(38,39)23-13-11-20(3)12-14-23/h7-19H,5-6H2,1-4H3,(H,36,37)
InChIKeyBEYFTNMSKVQVMZ-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.86
Rot. Bonds9

About 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59700146) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
PubChem CID59700146
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
SMILESCCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C31H30N4O5S/c1-5-34(6-2)29-26(31(36)37)16-22(17-32-29)21-15-25-27(24-9-7-8-10-28(24)40-4)19-35(30(25)33-18-21)41(38,39)23-13-11-20(3)12-14-23/h7-19H,5-6H2,1-4H3,(H,36,37)
InChIKeyBEYFTNMSKVQVMZ-UHFFFAOYSA-N
XLogP5.86
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 59700146) is 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)O.
What is the InChIKey of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is BEYFTNMSKVQVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-5-34(6-2)29-26(31(36)37)16-22(17-32-29)21-15-25-27(24-9-7-8-10-28(24)40-4)19-35(30(25)33-18-21)41(38,39)23-13-11-20(3)12-14-23/h7-19H,5-6H2,1-4H3,(H,36,37).
What are the key properties of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?
2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59700146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).