2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate

C47H38F2N4O7 — CID 110189167

IUPAC2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate
SMILESO=C(OCCOCCNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C47H38F2N4O7/c48-33-17-13-30(14-18-33)26-51-28-37(35-8-2-5-11-40(35)51)43(54)46(57)53-39-10-4-1-7-32(39)25-42(53)45(56)50-21-22-59-23-24-60-47(58)44(55)38-29-52(41-12-6-3-9-36(38)41)27-31-15-19-34(49)20-16-31/h1-20,28-29,42H,21-27H2,(H,50,56)
InChIKeyJAVQQIXUDSALOS-UHFFFAOYSA-N
MW808.84 g/mol
LogP6.67
Rot. Bonds15

About 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate

2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate (PubChem CID 110189167) has the molecular formula C47H38F2N4O7 and a molecular weight of 808.84 g/mol. Its IUPAC name is 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate
PubChem CID110189167
Molecular FormulaC47H38F2N4O7
Molecular Weight808.84 g/mol
Exact Mass808.27
IUPAC Name2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate
SMILESO=C(OCCOCCNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C47H38F2N4O7/c48-33-17-13-30(14-18-33)26-51-28-37(35-8-2-5-11-40(35)51)43(54)46(57)53-39-10-4-1-7-32(39)25-42(53)45(56)50-21-22-59-23-24-60-47(58)44(55)38-29-52(41-12-6-3-9-36(38)41)27-31-15-19-34(49)20-16-31/h1-20,28-29,42H,21-27H2,(H,50,56)
InChIKeyJAVQQIXUDSALOS-UHFFFAOYSA-N
XLogP6.67
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602001
[2-(1H-indol-3-yl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593765
methyl (1R,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52940870
methyl (1R,3R)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52945647
methyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52945788
methyl (1R,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52945798
methyl (1S,3R)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52946935
methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 52948134
[2-(1H-indol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 4802615
methyl (2S)-2-[[2-[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-2-oxoacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 145958782
Ethyl 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetate
CID 177376149
Ethyl 2-[1-[4-[4-(1,2-diphenylprop-1-enyl)anilino]butyl]indol-3-yl]-2-oxoacetate
CID 177376151

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate (CID 110189167) is 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate is O=C(OCCOCCNC(=O)C1Cc2ccccc2N1C(=O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate?
The InChIKey is JAVQQIXUDSALOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F2N4O7/c48-33-17-13-30(14-18-33)26-51-28-37(35-8-2-5-11-40(35)51)43(54)46(57)53-39-10-4-1-7-32(39)25-42(53)45(56)50-21-22-59-23-24-60-47(58)44(55)38-29-52(41-12-6-3-9-36(38)41)27-31-15-19-34(49)20-16-31/h1-20,28-29,42H,21-27H2,(H,50,56).
What are the key properties of 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate?
2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate has a molecular weight of 808.84 g/mol, XLogP of 6.67, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-2,3-dihydroindole-2-carbonyl]amino]ethoxy]ethyl 2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 110189167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).