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

C25H28FN3O4 — CID 58723676

IUPACmethyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCOC(=O)[C@H](NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H28FN3O4/c1-16(21-15-27-22-6-4-3-5-20(21)22)23(24(30)32-2)28-25(31)29-13-11-19(12-14-29)33-18-9-7-17(26)8-10-18/h3-10,15-16,19,23,27H,11-14H2,1-2H3,(H,28,31)/t16-,23+/m0/s1
InChIKeyGFWYAWCMDMCMTF-QMHKHESXSA-N
MW453.51 g/mol
LogP4.21
Rot. Bonds6

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

methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (PubChem CID 58723676) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
PubChem CID58723676
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Namemethyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
SMILESCOC(=O)[C@H](NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H28FN3O4/c1-16(21-15-27-22-6-4-3-5-20(21)22)23(24(30)32-2)28-25(31)29-13-11-19(12-14-29)33-18-9-7-17(26)8-10-18/h3-10,15-16,19,23,27H,11-14H2,1-2H3,(H,28,31)/t16-,23+/m0/s1
InChIKeyGFWYAWCMDMCMTF-QMHKHESXSA-N
XLogP4.21
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

N-[1-[4-[(dimethylamino)methyl]-N-methylanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58724072
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(4-phenylpiperidine-1-carbonyl)amino]butanoate
CID 58723973
N-[1-[4-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723675
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723715
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-fluoroanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 58723892
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
ethyl (2R,3S)-2-[[4-(3-fluorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723685
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
ethyl (2R,3S)-2-[[4-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723629
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
ethyl (2R,3S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-(1H-indol-3-yl)butanoate
CID 58724097
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
CID 72631634

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The IUPAC name of methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate (CID 58723676) is methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is COC(=O)[C@H](NC(=O)N1CCC(Oc2ccc(F)cc2)CC1)[C@@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
The InChIKey is GFWYAWCMDMCMTF-QMHKHESXSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16(21-15-27-22-6-4-3-5-20(21)22)23(24(30)32-2)28-25(31)29-13-11-19(12-14-29)33-18-9-7-17(26)8-10-18/h3-10,15-16,19,23,27H,11-14H2,1-2H3,(H,28,31)/t16-,23+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate?
methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate has a molecular weight of 453.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 58723676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).