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

C27H30N4O5S — CID 155545684

IUPAC4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H30N4O5S/c1-6-28-26(32)22-14-20-21(15-31(5)27(33)24(20)29-22)19-13-18(30-37(34,35)7-2)11-12-23(19)36-25-16(3)9-8-10-17(25)4/h8-15,29-30H,6-7H2,1-5H3,(H,28,32)
InChIKeyFBXGVPZCURIFQH-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.45
Rot. Bonds8

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

4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155545684) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155545684
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H30N4O5S/c1-6-28-26(32)22-14-20-21(15-31(5)27(33)24(20)29-22)19-13-18(30-37(34,35)7-2)11-12-23(19)36-25-16(3)9-8-10-17(25)4/h8-15,29-30H,6-7H2,1-5H3,(H,28,32)
InChIKeyFBXGVPZCURIFQH-UHFFFAOYSA-N
XLogP4.45
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155545684) is 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is FBXGVPZCURIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-6-28-26(32)22-14-20-21(15-31(5)27(33)24(20)29-22)19-13-18(30-37(34,35)7-2)11-12-23(19)36-25-16(3)9-8-10-17(25)4/h8-15,29-30H,6-7H2,1-5H3,(H,28,32).
What are the key properties of 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155545684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).