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

C25H29FN4O3 — CID 58723685

IUPACethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(c2cccc(F)c2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H29FN4O3/c1-3-33-24(31)23(17(2)21-16-27-22-10-5-4-9-20(21)22)28-25(32)30-13-11-29(12-14-30)19-8-6-7-18(26)15-19/h4-10,15-17,23,27H,3,11-14H2,1-2H3,(H,28,32)/t17-,23+/m0/s1
InChIKeyJLEVKBJJNIXPOM-GAJHUEQPSA-N
MW452.53 g/mol
LogP3.87
Rot. Bonds6

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

ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (PubChem CID 58723685) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
PubChem CID58723685
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nameethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCN(c2cccc(F)c2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H29FN4O3/c1-3-33-24(31)23(17(2)21-16-27-22-10-5-4-9-20(21)22)28-25(32)30-13-11-29(12-14-30)19-8-6-7-18(26)15-19/h4-10,15-17,23,27H,3,11-14H2,1-2H3,(H,28,32)/t17-,23+/m0/s1
InChIKeyJLEVKBJJNIXPOM-GAJHUEQPSA-N
XLogP3.87
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
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
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
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58724039
4-(4-chlorophenyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723645

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (CID 58723685) is ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](NC(=O)N1CCN(c2cccc(F)c2)CC1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The InChIKey is JLEVKBJJNIXPOM-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-33-24(31)23(17(2)21-16-27-22-10-5-4-9-20(21)22)28-25(32)30-13-11-29(12-14-30)19-8-6-7-18(26)15-19/h4-10,15-17,23,27H,3,11-14H2,1-2H3,(H,28,32)/t17-,23+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate has a molecular weight of 452.53 g/mol, XLogP of 3.87, 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-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).