benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate

C25H28N2O4SSi — CID 102524464

IUPACbenzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)OCc4ccccc4)nc([Si](C)(C)C)c32)cc1
InChIInChI=1S/C25H28N2O4SSi/c1-18-10-12-21(13-11-18)32(29,30)27-15-14-20-16-22(26-24(23(20)27)33(2,3)4)25(28)31-17-19-8-6-5-7-9-19/h5-13,16H,14-15,17H2,1-4H3
InChIKeySWXFKFNFTKLGCD-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.04
Rot. Bonds6

About benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate

benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 102524464) has the molecular formula C25H28N2O4SSi and a molecular weight of 480.66 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID102524464
Molecular FormulaC25H28N2O4SSi
Molecular Weight480.66 g/mol
Exact Mass480.15
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)OCc4ccccc4)nc([Si](C)(C)C)c32)cc1
InChIInChI=1S/C25H28N2O4SSi/c1-18-10-12-21(13-11-18)32(29,30)27-15-14-20-16-22(26-24(23(20)27)33(2,3)4)25(28)31-17-19-8-6-5-7-9-19/h5-13,16H,14-15,17H2,1-4H3
InChIKeySWXFKFNFTKLGCD-UHFFFAOYSA-N
XLogP4.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate (CID 102524464) is benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)OCc4ccccc4)nc([Si](C)(C)C)c32)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is SWXFKFNFTKLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4SSi/c1-18-10-12-21(13-11-18)32(29,30)27-15-14-20-16-22(26-24(23(20)27)33(2,3)4)25(28)31-17-19-8-6-5-7-9-19/h5-13,16H,14-15,17H2,1-4H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate?
benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 480.66 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 102524464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).