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

C26H27N3O5S — CID 155534721

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27N3O5S/c1-5-27-25(30)21-14-19-20(15-29(4)26(31)24(19)28-21)18-13-17(35(32,33)6-2)11-12-23(18)34-22-10-8-7-9-16(22)3/h7-15,28H,5-6H2,1-4H3,(H,27,30)
InChIKeyYHGHNENRTHFHIW-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.18
Rot. Bonds7

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

N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155534721) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155534721
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C26H27N3O5S/c1-5-27-25(30)21-14-19-20(15-29(4)26(31)24(19)28-21)18-13-17(35(32,33)6-2)11-12-23(18)34-22-10-8-7-9-16(22)3/h7-15,28H,5-6H2,1-4H3,(H,27,30)
InChIKeyYHGHNENRTHFHIW-UHFFFAOYSA-N
XLogP4.18
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155534721) is N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is YHGHNENRTHFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-27-25(30)21-14-19-20(15-29(4)26(31)24(19)28-21)18-13-17(35(32,33)6-2)11-12-23(18)34-22-10-8-7-9-16(22)3/h7-15,28H,5-6H2,1-4H3,(H,27,30).
What are the key properties of N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155534721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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