2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol

C22H21N3O3S — CID 58896946

IUPAC2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)O)n4)ccnc32)cc1
InChIInChI=1S/C22H21N3O3S/c1-15-7-9-16(10-8-15)29(27,28)25-14-12-18-17(11-13-23-21(18)25)19-5-4-6-20(24-19)22(2,3)26/h4-14,26H,1-3H3
InChIKeyJVHNUXBYXQNRJM-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.87
Rot. Bonds4

About 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol

2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 58896946) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID58896946
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)O)n4)ccnc32)cc1
InChIInChI=1S/C22H21N3O3S/c1-15-7-9-16(10-8-15)29(27,28)25-14-12-18-17(11-13-23-21(18)25)19-5-4-6-20(24-19)22(2,3)26/h4-14,26H,1-3H3
InChIKeyJVHNUXBYXQNRJM-UHFFFAOYSA-N
XLogP3.87
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol (CID 58896946) is 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(C(C)(C)O)n4)ccnc32)cc1.
What is the InChIKey of 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is JVHNUXBYXQNRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-7-9-16(10-8-15)29(27,28)25-14-12-18-17(11-13-23-21(18)25)19-5-4-6-20(24-19)22(2,3)26/h4-14,26H,1-3H3.
What are the key properties of 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol?
2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 407.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 58896946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).