4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C28H31N3O5SSi — CID 144853032

IUPAC4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Oc2ccc(/C=C/[Si](C)(C)O)cc2)c2cc[nH]c2c1=O
InChIInChI=1S/C28H31N3O5SSi/c1-30-19-25(23-12-14-29-27(23)28(30)32)24-18-22(37(33,34)31-15-4-5-16-31)10-11-26(24)36-21-8-6-20(7-9-21)13-17-38(2,3)35/h6-14,17-19,29,35H,4-5,15-16H2,1-3H3/b17-13+
InChIKeyGGALKQUUQXTBOS-GHRIWEEISA-N
MW549.73 g/mol
LogP4.86
Rot. Bonds7

About 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 144853032) has the molecular formula C28H31N3O5SSi and a molecular weight of 549.73 g/mol. Its IUPAC name is 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID144853032
Molecular FormulaC28H31N3O5SSi
Molecular Weight549.73 g/mol
Exact Mass549.18
IUPAC Name4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Oc2ccc(/C=C/[Si](C)(C)O)cc2)c2cc[nH]c2c1=O
InChIInChI=1S/C28H31N3O5SSi/c1-30-19-25(23-12-14-29-27(23)28(30)32)24-18-22(37(33,34)31-15-4-5-16-31)10-11-26(24)36-21-8-6-20(7-9-21)13-17-38(2,3)35/h6-14,17-19,29,35H,4-5,15-16H2,1-3H3/b17-13+
InChIKeyGGALKQUUQXTBOS-GHRIWEEISA-N
XLogP4.86
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 144853032) is 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(=O)(=O)N3CCCC3)ccc2Oc2ccc(/C=C/[Si](C)(C)O)cc2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is GGALKQUUQXTBOS-GHRIWEEISA-N. The full InChI is InChI=1S/C28H31N3O5SSi/c1-30-19-25(23-12-14-29-27(23)28(30)32)24-18-22(37(33,34)31-15-4-5-16-31)10-11-26(24)36-21-8-6-20(7-9-21)13-17-38(2,3)35/h6-14,17-19,29,35H,4-5,15-16H2,1-3H3/b17-13+.
What are the key properties of 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 549.73 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenoxy]-5-pyrrolidin-1-ylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 144853032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).