methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

C26H25NO4S — CID 66873712

IUPACmethyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC2S(=O)(=O)c1ccc(/C=C/c2cccc(C3CC3)c2)cc1
InChIInChI=1S/C26H25NO4S/c1-31-26(28)24-16-22-23(27-24)13-14-25(22)32(29,30)21-11-7-17(8-12-21)5-6-18-3-2-4-20(15-18)19-9-10-19/h2-8,11-12,15-16,19,25,27H,9-10,13-14H2,1H3/b6-5+
InChIKeyQSGWSFVGYURNJF-AATRIKPKSA-N
MW447.56 g/mol
LogP5.31
Rot. Bonds6

About methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 66873712) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID66873712
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namemethyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)CCC2S(=O)(=O)c1ccc(/C=C/c2cccc(C3CC3)c2)cc1
InChIInChI=1S/C26H25NO4S/c1-31-26(28)24-16-22-23(27-24)13-14-25(22)32(29,30)21-11-7-17(8-12-21)5-6-18-3-2-4-20(15-18)19-9-10-19/h2-8,11-12,15-16,19,25,27H,9-10,13-14H2,1H3/b6-5+
InChIKeyQSGWSFVGYURNJF-AATRIKPKSA-N
XLogP5.31
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-(4-chlorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 59180127
3-cyclopropyl-5-methoxycarbonyl-1H-pyrrole-2-carboxylate
CID 170993886
3-(3-cyclopropylphenyl)-2-methylprop-2-enoic acid
CID 79984292
methyl 3-cyclohexylbenzoate
CID 67160762
methyl (4E)-4-[(3-methoxyphenyl)methylidene]-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 67268992
1-cyclohexyl-3-[(E)-2-phenylethenyl]benzene
CID 168854089
methyl (4Z)-4-[(3-methylphenyl)methylidene]-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66873009
3-(3-cyclopentylphenyl)-2-methylprop-2-enoic acid
CID 66902963
methyl (4E)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate
CID 59153336
methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
CID 11323866
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (CID 66873712) is methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is COC(=O)c1cc2c([nH]1)CCC2S(=O)(=O)c1ccc(/C=C/c2cccc(C3CC3)c2)cc1.
What is the InChIKey of methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is QSGWSFVGYURNJF-AATRIKPKSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-31-26(28)24-16-22-23(27-24)13-14-25(22)32(29,30)21-11-7-17(8-12-21)5-6-18-3-2-4-20(15-18)19-9-10-19/h2-8,11-12,15-16,19,25,27H,9-10,13-14H2,1H3/b6-5+.
What are the key properties of methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-2-(3-cyclopropylphenyl)ethenyl]phenyl]sulfonyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 66873712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).