2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid

C13H14N2O3 — CID 83972249

IUPAC2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)c(C=O)cn2C
InChIInChI=1S/C13H14N2O3/c1-14(7-13(17)18)10-3-4-12-11(5-10)9(8-16)6-15(12)2/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHQLLWBNGSSDLMS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.51
Rot. Bonds4

About 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid

2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid (PubChem CID 83972249) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
PubChem CID83972249
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)c(C=O)cn2C
InChIInChI=1S/C13H14N2O3/c1-14(7-13(17)18)10-3-4-12-11(5-10)9(8-16)6-15(12)2/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHQLLWBNGSSDLMS-UHFFFAOYSA-N
XLogP1.51
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid (CID 83972249) is 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(c1)c(C=O)cn2C.
What is the InChIKey of 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid?
The InChIKey is HQLLWBNGSSDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14(7-13(17)18)10-3-4-12-11(5-10)9(8-16)6-15(12)2/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid?
2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid is sourced from PubChem (CID 83972249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).