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

C26H30FN3O3 — CID 58723715

IUPACethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCC(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H30FN3O3/c1-3-33-25(31)24(17(2)22-16-28-23-7-5-4-6-21(22)23)29-26(32)30-14-12-19(13-15-30)18-8-10-20(27)11-9-18/h4-11,16-17,19,24,28H,3,12-15H2,1-2H3,(H,29,32)/t17-,24+/m0/s1
InChIKeyBEKZRUFRFFPQHV-BXKMTCNYSA-N
MW451.54 g/mol
LogP4.93
Rot. Bonds6

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

ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (PubChem CID 58723715) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
PubChem CID58723715
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](NC(=O)N1CCC(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C26H30FN3O3/c1-3-33-25(31)24(17(2)22-16-28-23-7-5-4-6-21(22)23)29-26(32)30-14-12-19(13-15-30)18-8-10-20(27)11-9-18/h4-11,16-17,19,24,28H,3,12-15H2,1-2H3,(H,29,32)/t17-,24+/m0/s1
InChIKeyBEKZRUFRFFPQHV-BXKMTCNYSA-N
XLogP4.93
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723676
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
N-[(2R,3R)-1-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 87909418
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
N-[(2R,3S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 173203005
N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58724072
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723748
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (CID 58723715) is ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](NC(=O)N1CCC(c2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The InChIKey is BEKZRUFRFFPQHV-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-33-25(31)24(17(2)22-16-28-23-7-5-4-6-21(22)23)29-26(32)30-14-12-19(13-15-30)18-8-10-20(27)11-9-18/h4-11,16-17,19,24,28H,3,12-15H2,1-2H3,(H,29,32)/t17-,24+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate has a molecular weight of 451.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).