4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C30H29N3O4S — CID 86581259

IUPAC4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(CNc2ccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)cc2)c(C)c1
InChIInChI=1S/C30H29N3O4S/c1-19-5-6-21(20(2)15-19)17-32-22-7-9-23(10-8-22)37-28-12-11-24(38(4,35)36)16-26(28)27-18-33(3)30(34)29-25(27)13-14-31-29/h5-16,18,31-32H,17H2,1-4H3
InChIKeyMUNSZCCMLLAGJX-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.96
Rot. Bonds7

About 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86581259) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86581259
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(CNc2ccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)cc2)c(C)c1
InChIInChI=1S/C30H29N3O4S/c1-19-5-6-21(20(2)15-19)17-32-22-7-9-23(10-8-22)37-28-12-11-24(38(4,35)36)16-26(28)27-18-33(3)30(34)29-25(27)13-14-31-29/h5-16,18,31-32H,17H2,1-4H3
InChIKeyMUNSZCCMLLAGJX-UHFFFAOYSA-N
XLogP5.96
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86581259) is 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(CNc2ccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)cc2)c(C)c1.
What is the InChIKey of 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MUNSZCCMLLAGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-19-5-6-21(20(2)15-19)17-32-22-7-9-23(10-8-22)37-28-12-11-24(38(4,35)36)16-26(28)27-18-33(3)30(34)29-25(27)13-14-31-29/h5-16,18,31-32H,17H2,1-4H3.
What are the key properties of 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 527.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86581259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).