ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate

C25H27FN4O4 — CID 58723629

IUPACethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H27FN4O4/c1-3-34-24(32)23(16(2)20-14-27-21-7-5-4-6-19(20)21)28-25(33)29-12-13-30(22(31)15-29)18-10-8-17(26)9-11-18/h4-11,14,16,23,27H,3,12-13,15H2,1-2H3,(H,28,33)/t16-,23+/m0/s1
InChIKeyUEUOGOZVPRBCMY-QMHKHESXSA-N
MW466.51 g/mol
LogP3.40
Rot. Bonds6

About ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate

ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (PubChem CID 58723629) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
PubChem CID58723629
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nameethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H27FN4O4/c1-3-34-24(32)23(16(2)20-14-27-21-7-5-4-6-19(20)21)28-25(33)29-12-13-30(22(31)15-29)18-10-8-17(26)9-11-18/h4-11,14,16,23,27H,3,12-13,15H2,1-2H3,(H,28,33)/t16-,23+/m0/s1
InChIKeyUEUOGOZVPRBCMY-QMHKHESXSA-N
XLogP3.40
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate with MolForge

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Related Compounds

ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 58723795
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
N-[(2S,3R)-6-(5-amino-1,3-dioxan-2-yl)-2-(1H-indol-3-yl)-4-oxohexan-3-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 59890511
N-[(2R,3S)-1-[2-ethoxy-5-(methylaminomethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58723558
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (CID 58723629) is ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The InChIKey is UEUOGOZVPRBCMY-QMHKHESXSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-3-34-24(32)23(16(2)20-14-27-21-7-5-4-6-19(20)21)28-25(33)29-12-13-30(22(31)15-29)18-10-8-17(26)9-11-18/h4-11,14,16,23,27H,3,12-13,15H2,1-2H3,(H,28,33)/t16-,23+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate has a molecular weight of 466.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58723629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).