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

C27H29N3O5S — CID 155528199

IUPAC4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3cc(C)cc(C)c3)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H29N3O5S/c1-6-28-26(31)23-14-21-22(15-30(5)27(32)25(21)29-23)20-13-19(36(33,34)7-2)8-9-24(20)35-18-11-16(3)10-17(4)12-18/h8-15,29H,6-7H2,1-5H3,(H,28,31)
InChIKeyTXUGGVDAFKSHBC-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.49
Rot. Bonds7

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

4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155528199) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155528199
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3cc(C)cc(C)c3)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H29N3O5S/c1-6-28-26(31)23-14-21-22(15-30(5)27(32)25(21)29-23)20-13-19(36(33,34)7-2)8-9-24(20)35-18-11-16(3)10-17(4)12-18/h8-15,29H,6-7H2,1-5H3,(H,28,31)
InChIKeyTXUGGVDAFKSHBC-UHFFFAOYSA-N
XLogP4.49
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155528199) is 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethylphenoxy)-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)ccc3Oc3cc(C)cc(C)c3)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is TXUGGVDAFKSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-6-28-26(31)23-14-21-22(15-30(5)27(32)25(21)29-23)20-13-19(36(33,34)7-2)8-9-24(20)35-18-11-16(3)10-17(4)12-18/h8-15,29H,6-7H2,1-5H3,(H,28,31).
What are the key properties of 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).