ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate

C21H17NO6S — CID 101139951

IUPACethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\OC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO6S/c1-3-27-20(23)13(2)19-17-15-11-7-8-12-16(15)22(18(17)21(24)28-19)29(25,26)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3/b19-13-
InChIKeyOPFBRNLDTALFGC-UYRXBGFRSA-N
MW411.44 g/mol
LogP3.34
Rot. Bonds4

About ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate

ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate (PubChem CID 101139951) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate
PubChem CID101139951
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Nameethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\OC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO6S/c1-3-27-20(23)13(2)19-17-15-11-7-8-12-16(15)22(18(17)21(24)28-19)29(25,26)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3/b19-13-
InChIKeyOPFBRNLDTALFGC-UYRXBGFRSA-N
XLogP3.34
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate?
The IUPAC name of ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate (CID 101139951) is ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate.
What is the SMILES notation for ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate?
The canonical SMILES for ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate is CCOC(=O)/C(C)=C1\OC(=O)c2c1c1ccccc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate?
The InChIKey is OPFBRNLDTALFGC-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-3-27-20(23)13(2)19-17-15-11-7-8-12-16(15)22(18(17)21(24)28-19)29(25,26)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3/b19-13-.
What are the key properties of ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate?
ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate has a molecular weight of 411.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate is sourced from PubChem (CID 101139951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).