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

C20H21N3O3S — CID 53161176

IUPAC3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1
InChIInChI=1S/C20H21N3O3S/c1-22-14-19(18-4-3-11-21-20(18)22)15-9-12-23(13-10-15)27(24,25)17-7-5-16(26-2)6-8-17/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyXLHZAVPDBZZFKH-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.06
Rot. Bonds4

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

3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53161176) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53161176
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1
InChIInChI=1S/C20H21N3O3S/c1-22-14-19(18-4-3-11-21-20(18)22)15-9-12-23(13-10-15)27(24,25)17-7-5-16(26-2)6-8-17/h3-9,11,14H,10,12-13H2,1-2H3
InChIKeyXLHZAVPDBZZFKH-UHFFFAOYSA-N
XLogP3.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.06
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-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (CID 53161176) is 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine is COc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is XLHZAVPDBZZFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-22-14-19(18-4-3-11-21-20(18)22)15-9-12-23(13-10-15)27(24,25)17-7-5-16(26-2)6-8-17/h3-9,11,14H,10,12-13H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 383.47 g/mol, XLogP of 3.06, 4 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-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).