1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine

C18H21N3O2S — CID 70928829

IUPAC1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CC(C[C@H]2CCCN2)c2ncccc21
InChIInChI=1S/C18H21N3O2S/c22-24(23,16-7-2-1-3-8-16)21-13-14(12-15-6-4-10-19-15)18-17(21)9-5-11-20-18/h1-3,5,7-9,11,14-15,19H,4,6,10,12-13H2/t14?,15-/m1/s1
InChIKeyCDJATIPSKQIBIB-YSSOQSIOSA-N
MW343.45 g/mol
LogP2.52
Rot. Bonds4

About 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine

1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine (PubChem CID 70928829) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine
PubChem CID70928829
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccccc1)N1CC(C[C@H]2CCCN2)c2ncccc21
InChIInChI=1S/C18H21N3O2S/c22-24(23,16-7-2-1-3-8-16)21-13-14(12-15-6-4-10-19-15)18-17(21)9-5-11-20-18/h1-3,5,7-9,11,14-15,19H,4,6,10,12-13H2/t14?,15-/m1/s1
InChIKeyCDJATIPSKQIBIB-YSSOQSIOSA-N
XLogP2.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine (CID 70928829) is 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine is O=S(=O)(c1ccccc1)N1CC(C[C@H]2CCCN2)c2ncccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine?
The InChIKey is CDJATIPSKQIBIB-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-24(23,16-7-2-1-3-8-16)21-13-14(12-15-6-4-10-19-15)18-17(21)9-5-11-20-18/h1-3,5,7-9,11,14-15,19H,4,6,10,12-13H2/t14?,15-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine?
1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine has a molecular weight of 343.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[(2R)-pyrrolidin-2-yl]methyl]-2,3-dihydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 70928829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).