ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate

C33H37FN6O8 — CID 58852100

IUPACethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCC(=O)OCC)c3cccc(F)c23)CC1
InChIInChI=1S/C33H37FN6O8/c1-3-47-26(41)13-15-35-32(45)37-30(22-9-6-5-7-10-22)38-17-19-39(20-18-38)31(44)29(43)23-21-40(25-12-8-11-24(34)28(23)25)33(46)36-16-14-27(42)48-4-2/h5-12,21H,3-4,13-20H2,1-2H3,(H,35,45)(H,36,46)/b37-30+
InChIKeyBLVHGXOVDIHHLZ-GGFUHWEBSA-N
MW664.69 g/mol
LogP2.73
Rot. Bonds11

About ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate

ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate (PubChem CID 58852100) has the molecular formula C33H37FN6O8 and a molecular weight of 664.69 g/mol. Its IUPAC name is ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate
PubChem CID58852100
Molecular FormulaC33H37FN6O8
Molecular Weight664.69 g/mol
Exact Mass664.27
IUPAC Nameethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCC(=O)OCC)c3cccc(F)c23)CC1
InChIInChI=1S/C33H37FN6O8/c1-3-47-26(41)13-15-35-32(45)37-30(22-9-6-5-7-10-22)38-17-19-39(20-18-38)31(44)29(43)23-21-40(25-12-8-11-24(34)28(23)25)33(46)36-16-14-27(42)48-4-2/h5-12,21H,3-4,13-20H2,1-2H3,(H,35,45)(H,36,46)/b37-30+
InChIKeyBLVHGXOVDIHHLZ-GGFUHWEBSA-N
XLogP2.73
TPSA168.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.69
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
[[4-[2-(4-fluoro-7-methyl-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
CID 88884608
ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108570798
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
CID 506438
ethyl 3-[[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589492
ethyl 3-[[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carbonyl]amino]propanoate
CID 25457189
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
CID 82773162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate (CID 58852100) is ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate is CCOC(=O)CCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCC(=O)OCC)c3cccc(F)c23)CC1.
What is the InChIKey of ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate?
The InChIKey is BLVHGXOVDIHHLZ-GGFUHWEBSA-N. The full InChI is InChI=1S/C33H37FN6O8/c1-3-47-26(41)13-15-35-32(45)37-30(22-9-6-5-7-10-22)38-17-19-39(20-18-38)31(44)29(43)23-21-40(25-12-8-11-24(34)28(23)25)33(46)36-16-14-27(42)48-4-2/h5-12,21H,3-4,13-20H2,1-2H3,(H,35,45)(H,36,46)/b37-30+.
What are the key properties of ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate?
ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate has a molecular weight of 664.69 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-[[4-[2-[1-[(3-ethoxy-3-oxopropyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]propanoate is sourced from PubChem (CID 58852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).