2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid

C18H18N2O6 — CID 91503202

IUPAC2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid
SMILESNCCc1cn(C(C(=O)O)c2ccc(O)c(O)c2)c2c(O)cc(O)cc12
InChIInChI=1S/C18H18N2O6/c19-4-3-10-8-20(17-12(10)6-11(21)7-15(17)24)16(18(25)26)9-1-2-13(22)14(23)5-9/h1-2,5-8,16,21-24H,3-4,19H2,(H,25,26)
InChIKeyQYUISKRZTOUOPQ-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.64
Rot. Bonds5

About 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid

2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid (PubChem CID 91503202) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid
PubChem CID91503202
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid
SMILESNCCc1cn(C(C(=O)O)c2ccc(O)c(O)c2)c2c(O)cc(O)cc12
InChIInChI=1S/C18H18N2O6/c19-4-3-10-8-20(17-12(10)6-11(21)7-15(17)24)16(18(25)26)9-1-2-13(22)14(23)5-9/h1-2,5-8,16,21-24H,3-4,19H2,(H,25,26)
InChIKeyQYUISKRZTOUOPQ-UHFFFAOYSA-N
XLogP1.64
TPSA149.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.35
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid (CID 91503202) is 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid is NCCc1cn(C(C(=O)O)c2ccc(O)c(O)c2)c2c(O)cc(O)cc12.
What is the InChIKey of 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid?
The InChIKey is QYUISKRZTOUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c19-4-3-10-8-20(17-12(10)6-11(21)7-15(17)24)16(18(25)26)9-1-2-13(22)14(23)5-9/h1-2,5-8,16,21-24H,3-4,19H2,(H,25,26).
What are the key properties of 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid?
2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid has a molecular weight of 358.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)-5,7-dihydroxyindol-1-yl]-2-(3,4-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 91503202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).