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

C35H41FN6O8 — CID 58852040

IUPACethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCCC(=O)OCC)c3cccc(F)c23)CC1
InChIInChI=1S/C35H41FN6O8/c1-3-49-28(43)15-9-17-37-34(47)39-32(24-11-6-5-7-12-24)40-19-21-41(22-20-40)33(46)31(45)25-23-42(27-14-8-13-26(36)30(25)27)35(48)38-18-10-16-29(44)50-4-2/h5-8,11-14,23H,3-4,9-10,15-22H2,1-2H3,(H,37,47)(H,38,48)/b39-32+
InChIKeyUORGRCSPXLKJIE-LETMKSKHSA-N
MW692.74 g/mol
LogP3.51
Rot. Bonds13

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

ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate (PubChem CID 58852040) has the molecular formula C35H41FN6O8 and a molecular weight of 692.74 g/mol. Its IUPAC name is ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate
PubChem CID58852040
Molecular FormulaC35H41FN6O8
Molecular Weight692.74 g/mol
Exact Mass692.30
IUPAC Nameethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCCC(=O)OCC)c3cccc(F)c23)CC1
InChIInChI=1S/C35H41FN6O8/c1-3-49-28(43)15-9-17-37-34(47)39-32(24-11-6-5-7-12-24)40-19-21-41(22-20-40)33(46)31(45)25-23-42(27-14-8-13-26(36)30(25)27)35(48)38-18-10-16-29(44)50-4-2/h5-8,11-14,23H,3-4,9-10,15-22H2,1-2H3,(H,37,47)(H,38,48)/b39-32+
InChIKeyUORGRCSPXLKJIE-LETMKSKHSA-N
XLogP3.51
TPSA168.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.74
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506214
1-(4-benzoylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506223
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 145965915
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 145975165
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 506200
1-(4-benzoylpiperazin-1-yl)-2-(5-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506218
2-[3-(2-fluorobenzoyl)-1H-indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 2974758
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
2-[3-(2-Fluoro-benzoyl)-indol-1-yl]-N-isopropyl-acetamide
CID 974000
ethyl 1-{[3-(cyclopropylcarbonyl)-1H-indol-1-yl]acetyl}-4-piperidinecarboxylate
CID 2229706
2-[3-(2-morpholin-4-yl-2-oxoacetyl)indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2973195

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate (CID 58852040) is ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate is CCOC(=O)CCCNC(=O)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2cn(C(=O)NCCCC(=O)OCC)c3cccc(F)c23)CC1.
What is the InChIKey of ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate?
The InChIKey is UORGRCSPXLKJIE-LETMKSKHSA-N. The full InChI is InChI=1S/C35H41FN6O8/c1-3-49-28(43)15-9-17-37-34(47)39-32(24-11-6-5-7-12-24)40-19-21-41(22-20-40)33(46)31(45)25-23-42(27-14-8-13-26(36)30(25)27)35(48)38-18-10-16-29(44)50-4-2/h5-8,11-14,23H,3-4,9-10,15-22H2,1-2H3,(H,37,47)(H,38,48)/b39-32+.
What are the key properties of ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate?
ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate has a molecular weight of 692.74 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-[[4-[2-[1-[(4-ethoxy-4-oxobutyl)carbamoyl]-4-fluoroindol-3-yl]-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamoyl]amino]butanoate is sourced from PubChem (CID 58852040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).