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

C23H20N2O4 — CID 2897252

IUPAC3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid
SMILESCc1oc(-c2ccccc2)cc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyXMHBLNZIKDYORH-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.16
Rot. Bonds6

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

3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid (PubChem CID 2897252) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid
PubChem CID2897252
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid
SMILESCc1oc(-c2ccccc2)cc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyXMHBLNZIKDYORH-UHFFFAOYSA-N
XLogP4.16
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.16
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-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid (CID 2897252) is 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid is Cc1oc(-c2ccccc2)cc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid?
The InChIKey is XMHBLNZIKDYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.16, 6 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-[(2-methyl-5-phenylfuran-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 2897252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).