methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate

C15H21NO4 — CID 166125910

IUPACmethyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
SMILESCOC(=O)CCCOC1c2c(cccc2OC)CC1N
InChIInChI=1S/C15H21NO4/c1-18-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)19-2/h3,5-6,11,15H,4,7-9,16H2,1-2H3
InChIKeyZRVDENGSHCPOJE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.59
Rot. Bonds6

About methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate

methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate (PubChem CID 166125910) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
PubChem CID166125910
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
SMILESCOC(=O)CCCOC1c2c(cccc2OC)CC1N
InChIInChI=1S/C15H21NO4/c1-18-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)19-2/h3,5-6,11,15H,4,7-9,16H2,1-2H3
InChIKeyZRVDENGSHCPOJE-UHFFFAOYSA-N
XLogP1.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The IUPAC name of methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate (CID 166125910) is methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The canonical SMILES for methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate is COC(=O)CCCOC1c2c(cccc2OC)CC1N.
What is the InChIKey of methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The InChIKey is ZRVDENGSHCPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)19-2/h3,5-6,11,15H,4,7-9,16H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate is sourced from PubChem (CID 166125910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).