2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol

C27H40N2O8 — CID 166125474

IUPAC2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol
SMILESCC.CO.COc1cc2c(c(OCC(=O)O)c1)CC(N)C2.COc1ccc2c(c1OCC=O)CC(N)C2
InChIInChI=1S/C12H15NO4.C12H15NO3.C2H6.CH4O/c1-16-9-3-7-2-8(13)4-10(7)11(5-9)17-6-12(14)15;1-15-11-3-2-8-6-9(13)7-10(8)12(11)16-5-4-14;2*1-2/h3,5,8H,2,4,6,13H2,1H3,(H,14,15);2-4,9H,5-7,13H2,1H3;1-2H3;2H,1H3
InChIKeyIZVOHRLVKDSFOV-UHFFFAOYSA-N
MW520.62 g/mol
LogP1.92
Rot. Bonds8

About 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol

2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol (PubChem CID 166125474) has the molecular formula C27H40N2O8 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol.

Molecular Properties

Compound Name2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol
PubChem CID166125474
Molecular FormulaC27H40N2O8
Molecular Weight520.62 g/mol
Exact Mass520.28
IUPAC Name2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol
SMILESCC.CO.COc1cc2c(c(OCC(=O)O)c1)CC(N)C2.COc1ccc2c(c1OCC=O)CC(N)C2
InChIInChI=1S/C12H15NO4.C12H15NO3.C2H6.CH4O/c1-16-9-3-7-2-8(13)4-10(7)11(5-9)17-6-12(14)15;1-15-11-3-2-8-6-9(13)7-10(8)12(11)16-5-4-14;2*1-2/h3,5,8H,2,4,6,13H2,1H3,(H,14,15);2-4,9H,5-7,13H2,1H3;1-2H3;2H,1H3
InChIKeyIZVOHRLVKDSFOV-UHFFFAOYSA-N
XLogP1.92
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol?
The IUPAC name of 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol (CID 166125474) is 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol.
What is the SMILES notation for 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol?
The canonical SMILES for 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol is CC.CO.COc1cc2c(c(OCC(=O)O)c1)CC(N)C2.COc1ccc2c(c1OCC=O)CC(N)C2.
What is the InChIKey of 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol?
The InChIKey is IZVOHRLVKDSFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C12H15NO3.C2H6.CH4O/c1-16-9-3-7-2-8(13)4-10(7)11(5-9)17-6-12(14)15;1-15-11-3-2-8-6-9(13)7-10(8)12(11)16-5-4-14;2*1-2/h3,5,8H,2,4,6,13H2,1H3,(H,14,15);2-4,9H,5-7,13H2,1H3;1-2H3;2H,1H3.
What are the key properties of 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol?
2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol has a molecular weight of 520.62 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol is sourced from PubChem (CID 166125474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).