methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C28H27N3O5S2 — CID 67227907

IUPACmethyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)c1ccc(S(C)=O)nc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27N3O5S2/c1-36-28(32)22-15-21-16-25(31(27(21)30-18-22)38(34,35)23-10-4-3-5-11-23)24(14-19-8-6-7-9-19)20-12-13-26(29-17-20)37(2)33/h3-5,10-19H,6-9H2,1-2H3/b24-14+
InChIKeyNPRSAJQKQAGGPJ-ZVHZXABRSA-N
MW549.67 g/mol
LogP4.81
Rot. Bonds7

About methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67227907) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67227907
Molecular FormulaC28H27N3O5S2
Molecular Weight549.67 g/mol
Exact Mass549.14
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)c1ccc(S(C)=O)nc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27N3O5S2/c1-36-28(32)22-15-21-16-25(31(27(21)30-18-22)38(34,35)23-10-4-3-5-11-23)24(14-19-8-6-7-9-19)20-12-13-26(29-17-20)37(2)33/h3-5,10-19H,6-9H2,1-2H3/b24-14+
InChIKeyNPRSAJQKQAGGPJ-ZVHZXABRSA-N
XLogP4.81
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67227907) is methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)cc(/C(=C/C1CCCC1)c1ccc(S(C)=O)nc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NPRSAJQKQAGGPJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c1-36-28(32)22-15-21-16-25(31(27(21)30-18-22)38(34,35)23-10-4-3-5-11-23)24(14-19-8-6-7-9-19)20-12-13-26(29-17-20)37(2)33/h3-5,10-19H,6-9H2,1-2H3/b24-14+.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(6-methylsulfinyl-3-pyridinyl)ethenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67227907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).