(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C17H18FN3O4 — CID 124684458

IUPAC(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCN1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)CC1=O
InChIInChI=1S/C17H18FN3O4/c1-21-8-10(5-15(21)22)16(23)20-14(17(24)25)4-9-7-19-13-6-11(18)2-3-12(9)13/h2-3,6-7,10,14,19H,4-5,8H2,1H3,(H,20,23)(H,24,25)/t10-,14-/m0/s1
InChIKeyHLTAZGBVWUGZCD-HZMBPMFUSA-N
MW347.35 g/mol
LogP0.90
Rot. Bonds5

About (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid

(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 124684458) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID124684458
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCN1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)CC1=O
InChIInChI=1S/C17H18FN3O4/c1-21-8-10(5-15(21)22)16(23)20-14(17(24)25)4-9-7-19-13-6-11(18)2-3-12(9)13/h2-3,6-7,10,14,19H,4-5,8H2,1H3,(H,20,23)(H,24,25)/t10-,14-/m0/s1
InChIKeyHLTAZGBVWUGZCD-HZMBPMFUSA-N
XLogP0.90
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[(2R)-oxolane-2-carbonyl]amino]propanoic acid
CID 124705169
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
3-(1H-indol-3-yl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119201465
methyl (2R)-2-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 39889979
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124705140
1-ethyl-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 49408553
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
(2S)-2-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233878
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 86782582

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 124684458) is (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is CN1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)O)CC1=O.
What is the InChIKey of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HLTAZGBVWUGZCD-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-21-8-10(5-15(21)22)16(23)20-14(17(24)25)4-9-7-19-13-6-11(18)2-3-12(9)13/h2-3,6-7,10,14,19H,4-5,8H2,1H3,(H,20,23)(H,24,25)/t10-,14-/m0/s1.
What are the key properties of (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 347.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-fluoro-1H-indol-3-yl)-2-[[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124684458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).