5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid

C16H16N2O5 — CID 119245911

IUPAC5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)o2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C16H16N2O5/c1-8-13-10(3-2-4-11(13)19)18-14(8)15(20)17-7-9-5-6-12(23-9)16(21)22/h5-6,18H,2-4,7H2,1H3,(H,17,20)(H,21,22)
InChIKeyVYSYYVAZOQQDOH-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.06
Rot. Bonds4

About 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 119245911) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID119245911
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1c(C(=O)NCc2ccc(C(=O)O)o2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C16H16N2O5/c1-8-13-10(3-2-4-11(13)19)18-14(8)15(20)17-7-9-5-6-12(23-9)16(21)22/h5-6,18H,2-4,7H2,1H3,(H,17,20)(H,21,22)
InChIKeyVYSYYVAZOQQDOH-UHFFFAOYSA-N
XLogP2.06
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 119245911) is 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid is Cc1c(C(=O)NCc2ccc(C(=O)O)o2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is VYSYYVAZOQQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8-13-10(3-2-4-11(13)19)18-14(8)15(20)17-7-9-5-6-12(23-9)16(21)22/h5-6,18H,2-4,7H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).