ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate

C21H23N3O5S — CID 87338429

IUPACethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc(/C(N)=N/O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-29-19(25)11-7-15-6-10-18(21(22)23-26)20-17(15)12-13-24(20)30(27,28)16-8-4-14(2)5-9-16/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H2,22,23)
InChIKeySYYSYNDLBBLUHC-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.78
Rot. Bonds7

About ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate

ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate (PubChem CID 87338429) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
PubChem CID87338429
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
SMILESCCOC(=O)CCc1ccc(/C(N)=N/O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-29-19(25)11-7-15-6-10-18(21(22)23-26)20-17(15)12-13-24(20)30(27,28)16-8-4-14(2)5-9-16/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H2,22,23)
InChIKeySYYSYNDLBBLUHC-UHFFFAOYSA-N
XLogP2.78
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate (CID 87338429) is ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate is CCOC(=O)CCc1ccc(/C(N)=N/O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
The InChIKey is SYYSYNDLBBLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-29-19(25)11-7-15-6-10-18(21(22)23-26)20-17(15)12-13-24(20)30(27,28)16-8-4-14(2)5-9-16/h4-6,8-10,12-13,26H,3,7,11H2,1-2H3,(H2,22,23).
What are the key properties of ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate?
ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate has a molecular weight of 429.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate is sourced from PubChem (CID 87338429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).