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

C17H16N2O4 — CID 3116865

IUPAC3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)o1
InChIInChI=1S/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyJKKNHOYMARTPDL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.50
Rot. Bonds5

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

3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid (PubChem CID 3116865) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid
PubChem CID3116865
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)o1
InChIInChI=1S/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyJKKNHOYMARTPDL-UHFFFAOYSA-N
XLogP2.50
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid (CID 3116865) is 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid is Cc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)o1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid?
The InChIKey is JKKNHOYMARTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 3116865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).