2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine

C16H22N2O6 — CID 6612556

IUPAC2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine
SMILESCc1[nH]c2c(C)cccc2c1CCN.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H16N2.C4H6O6/c1-8-4-3-5-11-10(6-7-13)9(2)14-12(8)11;5-1(3(7)8)2(6)4(9)10/h3-5,14H,6-7,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPFQCFTOIXLTULE-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.16
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine

2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine (PubChem CID 6612556) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine
PubChem CID6612556
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine
SMILESCc1[nH]c2c(C)cccc2c1CCN.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H16N2.C4H6O6/c1-8-4-3-5-11-10(6-7-13)9(2)14-12(8)11;5-1(3(7)8)2(6)4(9)10/h3-5,14H,6-7,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPFQCFTOIXLTULE-UHFFFAOYSA-N
XLogP0.16
TPSA156.87 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.36
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine (CID 6612556) is 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine is Cc1[nH]c2c(C)cccc2c1CCN.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine?
The InChIKey is PFQCFTOIXLTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C4H6O6/c1-8-4-3-5-11-10(6-7-13)9(2)14-12(8)11;5-1(3(7)8)2(6)4(9)10/h3-5,14H,6-7,13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine?
2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine has a molecular weight of 338.36 g/mol, XLogP of 0.16, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-(2,7-dimethyl-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 6612556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).