ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate

C29H39N5O5S — CID 23518511

IUPACethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C29H39N5O5S/c1-3-39-28(35)19-34-15-13-33(14-16-34)12-6-8-22-21-7-4-5-9-25(21)31-27(22)18-24-23-17-20(40(37,38)30-2)10-11-26(23)32-29(24)36/h10-11,17-18,30-31H,3-9,12-16,19H2,1-2H3,(H,32,36)/b24-18-
InChIKeyWJAKMUHDSIHSPY-MOHJPFBDSA-N
MW569.73 g/mol
LogP2.41
Rot. Bonds10

About ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate (PubChem CID 23518511) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
PubChem CID23518511
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Nameethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C29H39N5O5S/c1-3-39-28(35)19-34-15-13-33(14-16-34)12-6-8-22-21-7-4-5-9-25(21)31-27(22)18-24-23-17-20(40(37,38)30-2)10-11-26(23)32-29(24)36/h10-11,17-18,30-31H,3-9,12-16,19H2,1-2H3,(H,32,36)/b24-18-
InChIKeyWJAKMUHDSIHSPY-MOHJPFBDSA-N
XLogP2.41
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate (CID 23518511) is ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1.
What is the InChIKey of ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
The InChIKey is WJAKMUHDSIHSPY-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-3-39-28(35)19-34-15-13-33(14-16-34)12-6-8-22-21-7-4-5-9-25(21)31-27(22)18-24-23-17-20(40(37,38)30-2)10-11-26(23)32-29(24)36/h10-11,17-18,30-31H,3-9,12-16,19H2,1-2H3,(H,32,36)/b24-18-.
What are the key properties of ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate has a molecular weight of 569.73 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[2-[(Z)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 23518511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).