2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H20N2O4 — CID 110210398

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H20N2O4/c24-20(10-13-5-6-19-14(9-13)7-8-27-19)23-18(21(25)26)11-15-12-22-17-4-2-1-3-16(15)17/h1-6,9,12,18,22H,7-8,10-11H2,(H,23,24)(H,25,26)
InChIKeyREUQZQYQUMYSGN-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.46
Rot. Bonds6

About 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 110210398) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID110210398
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H20N2O4/c24-20(10-13-5-6-19-14(9-13)7-8-27-19)23-18(21(25)26)11-15-12-22-17-4-2-1-3-16(15)17/h1-6,9,12,18,22H,7-8,10-11H2,(H,23,24)(H,25,26)
InChIKeyREUQZQYQUMYSGN-UHFFFAOYSA-N
XLogP2.46
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 125131570
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624
(2R)-2-[(5-chlorofuran-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 124705268
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
2-[[2-(diethylsulfamoyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201528
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
3-(1H-indol-3-yl)-2-[(2-phenylethanethioyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 110210398) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(Cc1ccc2c(c1)CCO2)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is REUQZQYQUMYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20(10-13-5-6-19-14(9-13)7-8-27-19)23-18(21(25)26)11-15-12-22-17-4-2-1-3-16(15)17/h1-6,9,12,18,22H,7-8,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 110210398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).