1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine

C18H19BrN2O2S — CID 139789095

IUPAC1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1cc2cc(S(C)(=O)=O)cnc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-4-16-9-14-10-17(24(2,22)23)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyXSWAVZIIEDVBTR-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.20
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine

1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine (PubChem CID 139789095) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine
PubChem CID139789095
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine
SMILESCCCc1cc2cc(S(C)(=O)=O)cnc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-4-16-9-14-10-17(24(2,22)23)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyXSWAVZIIEDVBTR-UHFFFAOYSA-N
XLogP4.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-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 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine (CID 139789095) is 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine is CCCc1cc2cc(S(C)(=O)=O)cnc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine?
The InChIKey is XSWAVZIIEDVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-3-4-16-9-14-10-17(24(2,22)23)11-20-18(14)21(16)12-13-5-7-15(19)8-6-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine?
1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine has a molecular weight of 407.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-methylsulfonyl-2-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 139789095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).