2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid

C13H12N2O5 — CID 131861754

IUPAC2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
SMILESO=CNC(Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)O
InChIInChI=1S/C13H12N2O5/c16-7-15-13(11(17)18,12(19)20)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6-7,14H,5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyGSAQZOWFWRDMBH-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.36
Rot. Bonds6

About 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid

2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid (PubChem CID 131861754) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
PubChem CID131861754
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
SMILESO=CNC(Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)O
InChIInChI=1S/C13H12N2O5/c16-7-15-13(11(17)18,12(19)20)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6-7,14H,5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyGSAQZOWFWRDMBH-UHFFFAOYSA-N
XLogP0.36
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid
CID 88778493
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
CID 87710053
CID 87710053
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182

Frequently Asked Questions

What is the IUPAC name of 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid?
The IUPAC name of 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid (CID 131861754) is 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid?
The canonical SMILES for 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid is O=CNC(Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)O.
What is the InChIKey of 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid?
The InChIKey is GSAQZOWFWRDMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-7-15-13(11(17)18,12(19)20)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6-7,14H,5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid?
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid has a molecular weight of 276.25 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid is sourced from PubChem (CID 131861754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).