3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

C27H20F2N2O4S — CID 86287960

IUPAC3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(=O)(=O)c3ccccc3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C27H20F2N2O4S/c1-31-15-22(20-11-12-30-27(32)26(20)31)21-13-17(16-36(33,34)19-5-3-2-4-6-19)7-9-24(21)35-25-10-8-18(28)14-23(25)29/h2-15H,16H2,1H3,(H,30,32)
InChIKeyGZGRTCXOSGNPFH-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.58
Rot. Bonds6

About 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86287960) has the molecular formula C27H20F2N2O4S and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86287960
Molecular FormulaC27H20F2N2O4S
Molecular Weight506.53 g/mol
Exact Mass506.11
IUPAC Name3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(=O)(=O)c3ccccc3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C27H20F2N2O4S/c1-31-15-22(20-11-12-30-27(32)26(20)31)21-13-17(16-36(33,34)19-5-3-2-4-6-19)7-9-24(21)35-25-10-8-18(28)14-23(25)29/h2-15H,16H2,1H3,(H,30,32)
InChIKeyGZGRTCXOSGNPFH-UHFFFAOYSA-N
XLogP5.58
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 86287960) is 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(CS(=O)(=O)c3ccccc3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is GZGRTCXOSGNPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O4S/c1-31-15-22(20-11-12-30-27(32)26(20)31)21-13-17(16-36(33,34)19-5-3-2-4-6-19)7-9-24(21)35-25-10-8-18(28)14-23(25)29/h2-15H,16H2,1H3,(H,30,32).
What are the key properties of 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 506.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86287960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).