3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine

C22H25N3O3S — CID 53161241

IUPAC3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C(C)C)c4ncccc34)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16(2)25-15-21(20-5-4-12-23-22(20)25)17-10-13-24(14-11-17)29(26,27)19-8-6-18(28-3)7-9-19/h4-10,12,15-16H,11,13-14H2,1-3H3
InChIKeyBLYPYOYUHJGPBV-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.10
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine

3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine (PubChem CID 53161241) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine
PubChem CID53161241
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C(C)C)c4ncccc34)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16(2)25-15-21(20-5-4-12-23-22(20)25)17-10-13-24(14-11-17)29(26,27)19-8-6-18(28-3)7-9-19/h4-10,12,15-16H,11,13-14H2,1-3H3
InChIKeyBLYPYOYUHJGPBV-UHFFFAOYSA-N
XLogP4.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine (CID 53161241) is 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine is COc1ccc(S(=O)(=O)N2CC=C(c3cn(C(C)C)c4ncccc34)CC2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine?
The InChIKey is BLYPYOYUHJGPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(2)25-15-21(20-5-4-12-23-22(20)25)17-10-13-24(14-11-17)29(26,27)19-8-6-18(28-3)7-9-19/h4-10,12,15-16H,11,13-14H2,1-3H3.
What are the key properties of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine?
3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine has a molecular weight of 411.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propan-2-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).