methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C23H22FN3O4 — CID 39889979

IUPACmethyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H22FN3O4/c1-31-23(30)20(10-14-12-25-19-5-3-2-4-18(14)19)26-22(29)15-11-21(28)27(13-15)17-8-6-16(24)7-9-17/h2-9,12,15,20,25H,10-11,13H2,1H3,(H,26,29)/t15-,20+/m0/s1
InChIKeyVOHDYHGAMIMRFR-MGPUTAFESA-N
MW423.44 g/mol
LogP2.56
Rot. Bonds6

About methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 39889979) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID39889979
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Namemethyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H22FN3O4/c1-31-23(30)20(10-14-12-25-19-5-3-2-4-18(14)19)26-22(29)15-11-21(28)27(13-15)17-8-6-16(24)7-9-17/h2-9,12,15,20,25H,10-11,13H2,1H3,(H,26,29)/t15-,20+/m0/s1
InChIKeyVOHDYHGAMIMRFR-MGPUTAFESA-N
XLogP2.56
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42534750
methyl 2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 56726582
methyl (2R)-2-[[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 46586392
methyl 2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoate
CID 42650262
(3R)-N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7263441
3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119201465
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-pyrimidin-2-ylpiperidine-3-carbonyl)amino]propanoate
CID 55938302
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 124684458
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 39889979) is methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is VOHDYHGAMIMRFR-MGPUTAFESA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-31-23(30)20(10-14-12-25-19-5-3-2-4-18(14)19)26-22(29)15-11-21(28)27(13-15)17-8-6-16(24)7-9-17/h2-9,12,15,20,25H,10-11,13H2,1H3,(H,26,29)/t15-,20+/m0/s1.
What are the key properties of methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 423.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 39889979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).