ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate

C38H37BrN2O3 — CID 177376159

IUPACethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H37BrN2O3/c1-3-44-38(43)37(42)34-26-41(35-18-9-8-17-33(34)35)24-11-5-10-23-40-32-21-19-29(20-22-32)36(28-13-6-4-7-14-28)27(2)30-15-12-16-31(39)25-30/h4,6-9,12-22,25-26,40H,3,5,10-11,23-24H2,1-2H3/b36-27-
InChIKeyCMITZYRBCAIKBU-RLANJUCJSA-N
MW649.63 g/mol
LogP9.41
Rot. Bonds13

About ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate (PubChem CID 177376159) has the molecular formula C38H37BrN2O3 and a molecular weight of 649.63 g/mol. Its IUPAC name is ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate
PubChem CID177376159
Molecular FormulaC38H37BrN2O3
Molecular Weight649.63 g/mol
Exact Mass648.20
IUPAC Nameethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CCCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H37BrN2O3/c1-3-44-38(43)37(42)34-26-41(35-18-9-8-17-33(34)35)24-11-5-10-23-40-32-21-19-29(20-22-32)36(28-13-6-4-7-14-28)27(2)30-15-12-16-31(39)25-30/h4,6-9,12-22,25-26,40H,3,5,10-11,23-24H2,1-2H3/b36-27-
InChIKeyCMITZYRBCAIKBU-RLANJUCJSA-N
XLogP9.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 59.41
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-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate (CID 177376159) is ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate?
The InChIKey is CMITZYRBCAIKBU-RLANJUCJSA-N. The full InChI is InChI=1S/C38H37BrN2O3/c1-3-44-38(43)37(42)34-26-41(35-18-9-8-17-33(34)35)24-11-5-10-23-40-32-21-19-29(20-22-32)36(28-13-6-4-7-14-28)27(2)30-15-12-16-31(39)25-30/h4,6-9,12-22,25-26,40H,3,5,10-11,23-24H2,1-2H3/b36-27-.
What are the key properties of ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate has a molecular weight of 649.63 g/mol, XLogP of 9.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-[4-[(Z)-2-(3-bromophenyl)-1-phenylprop-1-enyl]anilino]pentyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 177376159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).