methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate

C23H25N3O4S — CID 71840188

IUPACmethyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C23H25N3O4S/c1-3-13-25-16-20(18-8-6-12-24-22(18)25)17-10-14-26(15-11-17)31(28,29)21-9-5-4-7-19(21)23(27)30-2/h4-10,12,16H,3,11,13-15H2,1-2H3
InChIKeyMZTRGSYNCJXWON-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate

methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate (PubChem CID 71840188) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
PubChem CID71840188
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)c2cccnc21
InChIInChI=1S/C23H25N3O4S/c1-3-13-25-16-20(18-8-6-12-24-22(18)25)17-10-14-26(15-11-17)31(28,29)21-9-5-4-7-19(21)23(27)30-2/h4-10,12,16H,3,11,13-15H2,1-2H3
InChIKeyMZTRGSYNCJXWON-UHFFFAOYSA-N
XLogP3.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate 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 methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate (CID 71840188) is methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate is CCCn1cc(C2=CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)c2cccnc21.
What is the InChIKey of methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The InChIKey is MZTRGSYNCJXWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-13-25-16-20(18-8-6-12-24-22(18)25)17-10-14-26(15-11-17)31(28,29)21-9-5-4-7-19(21)23(27)30-2/h4-10,12,16H,3,11,13-15H2,1-2H3.
What are the key properties of methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-propylpyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 71840188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).