ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate

C26H26N2O6S — CID 139199800

IUPACethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=C2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C26H26N2O6S/c1-3-34-21(29)13-10-16-14-19-18-6-4-5-7-20(18)28(24(19)23-22(16)25(30)27-26(23)31)35(32,33)17-11-8-15(2)9-12-17/h4-9,11-12,14,16,22-24H,3,10,13H2,1-2H3,(H,27,30,31)/t16-,22+,23+,24-/m1/s1
InChIKeyVDQCWCHPNXREPP-KEVBDDOHSA-N
MW494.57 g/mol
LogP2.82
Rot. Bonds6

About ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate

ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate (PubChem CID 139199800) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
PubChem CID139199800
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Nameethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=C2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C26H26N2O6S/c1-3-34-21(29)13-10-16-14-19-18-6-4-5-7-20(18)28(24(19)23-22(16)25(30)27-26(23)31)35(32,33)17-11-8-15(2)9-12-17/h4-9,11-12,14,16,22-24H,3,10,13H2,1-2H3,(H,27,30,31)/t16-,22+,23+,24-/m1/s1
InChIKeyVDQCWCHPNXREPP-KEVBDDOHSA-N
XLogP2.82
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate with MolForge

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Related Compounds

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methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
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methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate (CID 139199800) is ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate is CCOC(=O)CC[C@@H]1C=C2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@H]2C(=O)NC(=O)[C@H]21.
What is the InChIKey of ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate?
The InChIKey is VDQCWCHPNXREPP-KEVBDDOHSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-3-34-21(29)13-10-16-14-19-18-6-4-5-7-20(18)28(24(19)23-22(16)25(30)27-26(23)31)35(32,33)17-11-8-15(2)9-12-17/h4-9,11-12,14,16,22-24H,3,10,13H2,1-2H3,(H,27,30,31)/t16-,22+,23+,24-/m1/s1.
What are the key properties of ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate?
ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate has a molecular weight of 494.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,4R,10aS,10bS)-10-(4-methylphenyl)sulfonyl-1,3-dioxo-3a,4,10a,10b-tetrahydropyrrolo[3,4-a]carbazol-4-yl]propanoate is sourced from PubChem (CID 139199800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).