2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C18H18N2O4 — CID 582730

IUPAC2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)o1
InChIInChI=1S/C18H18N2O4/c1-10-7-14(11(2)24-10)17(21)20-16(18(22)23)8-12-9-19-15-6-4-3-5-13(12)15/h3-7,9,16,19H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHPDUKLAIVGLGIH-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.80
Rot. Bonds5

About 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 582730) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID582730
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)o1
InChIInChI=1S/C18H18N2O4/c1-10-7-14(11(2)24-10)17(21)20-16(18(22)23)8-12-9-19-15-6-4-3-5-13(12)15/h3-7,9,16,19H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHPDUKLAIVGLGIH-UHFFFAOYSA-N
XLogP2.80
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 582730) is 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)o1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HPDUKLAIVGLGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-7-14(11(2)24-10)17(21)20-16(18(22)23)8-12-9-19-15-6-4-3-5-13(12)15/h3-7,9,16,19H,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 582730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).