2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid

C21H20FN3O4 — CID 4908213

IUPAC2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)cc2cc(F)ccc21
InChIInChI=1S/C21H20FN3O4/c1-25-17-8-7-15(22)10-14(17)11-18(25)21(29)24-16(20(28)23-12-19(26)27)9-13-5-3-2-4-6-13/h2-8,10-11,16H,9,12H2,1H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyNWIBOPWQDMYDIO-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.86
Rot. Bonds7

About 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 4908213) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID4908213
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
SMILESCn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)cc2cc(F)ccc21
InChIInChI=1S/C21H20FN3O4/c1-25-17-8-7-15(22)10-14(17)11-18(25)21(29)24-16(20(28)23-12-19(26)27)9-13-5-3-2-4-6-13/h2-8,10-11,16H,9,12H2,1H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyNWIBOPWQDMYDIO-UHFFFAOYSA-N
XLogP1.86
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
3-(4-fluorophenyl)-3-[(1-methylindole-2-carbonyl)amino]propanoic acid
CID 167977206
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 4964698

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid (CID 4908213) is 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid is Cn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O)cc2cc(F)ccc21.
What is the InChIKey of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is NWIBOPWQDMYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-25-17-8-7-15(22)10-14(17)11-18(25)21(29)24-16(20(28)23-12-19(26)27)9-13-5-3-2-4-6-13/h2-8,10-11,16H,9,12H2,1H3,(H,23,28)(H,24,29)(H,26,27).
What are the key properties of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 397.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 4908213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).