3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine

C22H25N3O2S — CID 53161231

IUPAC3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)Cc3ccccc3)CC2)c2cccnc21
InChIInChI=1S/C22H25N3O2S/c1-2-13-24-16-21(20-9-6-12-23-22(20)24)19-10-14-25(15-11-19)28(26,27)17-18-7-4-3-5-8-18/h3-10,12,16H,2,11,13-15,17H2,1H3
InChIKeyKQJBESPTUFXZTE-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.07
Rot. Bonds6

About 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine

3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine (PubChem CID 53161231) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine
PubChem CID53161231
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)Cc3ccccc3)CC2)c2cccnc21
InChIInChI=1S/C22H25N3O2S/c1-2-13-24-16-21(20-9-6-12-23-22(20)24)19-10-14-25(15-11-19)28(26,27)17-18-7-4-3-5-8-18/h3-10,12,16H,2,11,13-15,17H2,1H3
InChIKeyKQJBESPTUFXZTE-UHFFFAOYSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine (CID 53161231) is 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine is CCCn1cc(C2=CCN(S(=O)(=O)Cc3ccccc3)CC2)c2cccnc21.
What is the InChIKey of 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine?
The InChIKey is KQJBESPTUFXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-13-24-16-21(20-9-6-12-23-22(20)24)19-10-14-25(15-11-19)28(26,27)17-18-7-4-3-5-8-18/h3-10,12,16H,2,11,13-15,17H2,1H3.
What are the key properties of 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine?
3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine has a molecular weight of 395.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).