[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate

C19H21N3O5S2 — CID 87524284

IUPAC[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C19H21N3O5S2/c1-28(23,24)27-13-15-12-18-17(8-9-20-19(18)21-15)14-4-6-16(7-5-14)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyXCKCFWJUZGIZQL-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.49
Rot. Bonds6

About [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate

[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate (PubChem CID 87524284) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate
PubChem CID87524284
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C19H21N3O5S2/c1-28(23,24)27-13-15-12-18-17(8-9-20-19(18)21-15)14-4-6-16(7-5-14)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21)
InChIKeyXCKCFWJUZGIZQL-UHFFFAOYSA-N
XLogP2.49
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate (CID 87524284) is [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2[nH]1.
What is the InChIKey of [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate?
The InChIKey is XCKCFWJUZGIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-28(23,24)27-13-15-12-18-17(8-9-20-19(18)21-15)14-4-6-16(7-5-14)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,21).
What are the key properties of [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate?
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate has a molecular weight of 435.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87524284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).