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

C30H35N3O5S — CID 155522638

IUPAC4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C30H35N3O5S/c1-8-31-28(34)24-16-21-22(17-33(7)29(35)26(21)32-24)20-15-19(39(36,37)9-2)13-14-25(20)38-27-18(3)11-10-12-23(27)30(4,5)6/h10-17,32H,8-9H2,1-7H3,(H,31,34)
InChIKeyFYZOFFHPHDHYDK-UHFFFAOYSA-N
MW549.69 g/mol
LogP5.48
Rot. Bonds7

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

4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155522638) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155522638
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC Name4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C30H35N3O5S/c1-8-31-28(34)24-16-21-22(17-33(7)29(35)26(21)32-24)20-15-19(39(36,37)9-2)13-14-25(20)38-27-18(3)11-10-12-23(27)30(4,5)6/h10-17,32H,8-9H2,1-7H3,(H,31,34)
InChIKeyFYZOFFHPHDHYDK-UHFFFAOYSA-N
XLogP5.48
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155522638) is 4-[2-(2-tert-butyl-6-methylphenoxy)-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-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2-tert-butyl-6-methylphenoxy)-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)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is FYZOFFHPHDHYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-8-31-28(34)24-16-21-22(17-33(7)29(35)26(21)32-24)20-15-19(39(36,37)9-2)13-14-25(20)38-27-18(3)11-10-12-23(27)30(4,5)6/h10-17,32H,8-9H2,1-7H3,(H,31,34).
What are the key properties of 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155522638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).