(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C21H18N2O5 — CID 67998256

IUPAC(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3cc4ccccc4[nH]3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N2O5/c1-27-15-6-7-18-13(9-15)10-19(28-18)20(24)23-17(21(25)26)11-14-8-12-4-2-3-5-16(12)22-14/h2-10,17,22H,11H2,1H3,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyJUSMRRZEGFXGNI-KRWDZBQOSA-N
MW378.38 g/mol
LogP3.35
Rot. Bonds6

About (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 67998256) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID67998256
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)N[C@@H](Cc3cc4ccccc4[nH]3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N2O5/c1-27-15-6-7-18-13(9-15)10-19(28-18)20(24)23-17(21(25)26)11-14-8-12-4-2-3-5-16(12)22-14/h2-10,17,22H,11H2,1H3,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyJUSMRRZEGFXGNI-KRWDZBQOSA-N
XLogP3.35
TPSA104.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651785
3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 56597078
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 67998256) is (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)N[C@@H](Cc3cc4ccccc4[nH]3)C(=O)O)cc2c1.
What is the InChIKey of (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is JUSMRRZEGFXGNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-15-6-7-18-13(9-15)10-19(28-18)20(24)23-17(21(25)26)11-14-8-12-4-2-3-5-16(12)22-14/h2-10,17,22H,11H2,1H3,(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 378.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67998256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).