[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate

C40H39F5N4O5 — CID 176680147

IUPAC[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate
SMILESC=C(F)/C(F)=C(F)\C(F)=C(/CF)OC(=O)CCC(=O)Nc1ccc2c(c1)cc(CN(C)N(C)C(=O)OCC1c3ccccc3-c3ccccc31)n2CCC
InChIInChI=1S/C40H39F5N4O5/c1-5-18-49-27(22-47(3)48(4)40(52)53-23-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)20-25-19-26(14-15-33(25)49)46-35(50)16-17-36(51)54-34(21-41)38(44)39(45)37(43)24(2)42/h6-15,19-20,32H,2,5,16-18,21-23H2,1,3-4H3,(H,46,50)/b38-34-,39-37-
InChIKeyBLNGIWBVPLQESW-OVXRFSCTSA-N
MW750.76 g/mol
LogP9.33
Rot. Bonds15

About [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate

[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate (PubChem CID 176680147) has the molecular formula C40H39F5N4O5 and a molecular weight of 750.76 g/mol. Its IUPAC name is [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate
PubChem CID176680147
Molecular FormulaC40H39F5N4O5
Molecular Weight750.76 g/mol
Exact Mass750.28
IUPAC Name[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate
SMILESC=C(F)/C(F)=C(F)\C(F)=C(/CF)OC(=O)CCC(=O)Nc1ccc2c(c1)cc(CN(C)N(C)C(=O)OCC1c3ccccc3-c3ccccc31)n2CCC
InChIInChI=1S/C40H39F5N4O5/c1-5-18-49-27(22-47(3)48(4)40(52)53-23-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)20-25-19-26(14-15-33(25)49)46-35(50)16-17-36(51)54-34(21-41)38(44)39(45)37(43)24(2)42/h6-15,19-20,32H,2,5,16-18,21-23H2,1,3-4H3,(H,46,50)/b38-34-,39-37-
InChIKeyBLNGIWBVPLQESW-OVXRFSCTSA-N
XLogP9.33
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate?
The IUPAC name of [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate (CID 176680147) is [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate?
The canonical SMILES for [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate is C=C(F)/C(F)=C(F)\C(F)=C(/CF)OC(=O)CCC(=O)Nc1ccc2c(c1)cc(CN(C)N(C)C(=O)OCC1c3ccccc3-c3ccccc31)n2CCC.
What is the InChIKey of [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate?
The InChIKey is BLNGIWBVPLQESW-OVXRFSCTSA-N. The full InChI is InChI=1S/C40H39F5N4O5/c1-5-18-49-27(22-47(3)48(4)40(52)53-23-32-30-12-8-6-10-28(30)29-11-7-9-13-31(29)32)20-25-19-26(14-15-33(25)49)46-35(50)16-17-36(51)54-34(21-41)38(44)39(45)37(43)24(2)42/h6-15,19-20,32H,2,5,16-18,21-23H2,1,3-4H3,(H,46,50)/b38-34-,39-37-.
What are the key properties of [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate?
[(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate has a molecular weight of 750.76 g/mol, XLogP of 9.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z)-1,3,4,5,6-pentafluorohepta-2,4,6-trien-2-yl] 4-[[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-1-propylindol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 176680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).