ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate

C37H35BrN2O3 — CID 177376158

IUPACethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H35BrN2O3/c1-3-43-37(42)36(41)33-25-40(34-17-8-7-16-32(33)34)23-10-9-22-39-31-20-18-28(19-21-31)35(27-12-5-4-6-13-27)26(2)29-14-11-15-30(38)24-29/h4-8,11-21,24-25,39H,3,9-10,22-23H2,1-2H3/b35-26-
InChIKeyMXZWAOSEAQQTMA-JYUHDHNASA-N
MW635.60 g/mol
LogP9.02
Rot. Bonds12

About ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376158) has the molecular formula C37H35BrN2O3 and a molecular weight of 635.60 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate
PubChem CID177376158
Molecular FormulaC37H35BrN2O3
Molecular Weight635.60 g/mol
Exact Mass634.18
IUPAC Nameethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C37H35BrN2O3/c1-3-43-37(42)36(41)33-25-40(34-17-8-7-16-32(33)34)23-10-9-22-39-31-20-18-28(19-21-31)35(27-12-5-4-6-13-27)26(2)29-14-11-15-30(38)24-29/h4-8,11-21,24-25,39H,3,9-10,22-23H2,1-2H3/b35-26-
InChIKeyMXZWAOSEAQQTMA-JYUHDHNASA-N
XLogP9.02
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate (CID 177376158) is ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate?
The InChIKey is MXZWAOSEAQQTMA-JYUHDHNASA-N. The full InChI is InChI=1S/C37H35BrN2O3/c1-3-43-37(42)36(41)33-25-40(34-17-8-7-16-32(33)34)23-10-9-22-39-31-20-18-28(19-21-31)35(27-12-5-4-6-13-27)26(2)29-14-11-15-30(38)24-29/h4-8,11-21,24-25,39H,3,9-10,22-23H2,1-2H3/b35-26-.
What are the key properties of ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate has a molecular weight of 635.60 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]butyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).