4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C25H24ClN3O5S — CID 155548897

IUPAC4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C25H24ClN3O5S/c1-4-27-24(30)20-13-17-18(14-29(3)25(31)23(17)28-20)16-12-15(35(32,33)5-2)10-11-21(16)34-22-9-7-6-8-19(22)26/h6-14,28H,4-5H2,1-3H3,(H,27,30)
InChIKeyCVLVVVZJWFPMCQ-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.52
Rot. Bonds7

About 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155548897) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155548897
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C25H24ClN3O5S/c1-4-27-24(30)20-13-17-18(14-29(3)25(31)23(17)28-20)16-12-15(35(32,33)5-2)10-11-21(16)34-22-9-7-6-8-19(22)26/h6-14,28H,4-5H2,1-3H3,(H,27,30)
InChIKeyCVLVVVZJWFPMCQ-UHFFFAOYSA-N
XLogP4.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155548897) is 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is CVLVVVZJWFPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-4-27-24(30)20-13-17-18(14-29(3)25(31)23(17)28-20)16-12-15(35(32,33)5-2)10-11-21(16)34-22-9-7-6-8-19(22)26/h6-14,28H,4-5H2,1-3H3,(H,27,30).
What are the key properties of 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155548897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).