2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine

C22H28N4O3S — CID 44624500

IUPAC2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
SMILESCOC1CCN(c2ccc(S(=O)(=O)n3cc(CCN(C)C)c4ncccc43)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-24(2)13-10-17-15-26(21-5-4-12-23-22(17)21)30(27,28)20-8-6-18(7-9-20)25-14-11-19(16-25)29-3/h4-9,12,15,19H,10-11,13-14,16H2,1-3H3
InChIKeyVVFYOQQLZJITMA-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.60
Rot. Bonds7

About 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine

2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine (PubChem CID 44624500) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
PubChem CID44624500
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
SMILESCOC1CCN(c2ccc(S(=O)(=O)n3cc(CCN(C)C)c4ncccc43)cc2)C1
InChIInChI=1S/C22H28N4O3S/c1-24(2)13-10-17-15-26(21-5-4-12-23-22(17)21)30(27,28)20-8-6-18(7-9-20)25-14-11-19(16-25)29-3/h4-9,12,15,19H,10-11,13-14,16H2,1-3H3
InChIKeyVVFYOQQLZJITMA-UHFFFAOYSA-N
XLogP2.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine (CID 44624500) is 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine is COC1CCN(c2ccc(S(=O)(=O)n3cc(CCN(C)C)c4ncccc43)cc2)C1.
What is the InChIKey of 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine?
The InChIKey is VVFYOQQLZJITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-24(2)13-10-17-15-26(21-5-4-12-23-22(17)21)30(27,28)20-8-6-18(7-9-20)25-14-11-19(16-25)29-3/h4-9,12,15,19H,10-11,13-14,16H2,1-3H3.
What are the key properties of 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine?
2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine has a molecular weight of 428.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 44624500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).