N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine

C12H24InNO2 — CID 140972299

IUPACN,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine
SMILESCCN(CC)CCOC[In]1C=CC(OC)C1
InChIInChI=1S/C7H16NO.C5H8O.In/c1-4-8(5-2)6-7-9-3;1-4-5(2)6-3;/h3-7H2,1-2H3;1,4-5H,2H2,3H3;
InChIKeyJXDLRNVAXZPEGM-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.50
Rot. Bonds8

About N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine

N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine (PubChem CID 140972299) has the molecular formula C12H24InNO2 and a molecular weight of 329.15 g/mol. Its IUPAC name is N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine
PubChem CID140972299
Molecular FormulaC12H24InNO2
Molecular Weight329.15 g/mol
Exact Mass329.08
IUPAC NameN,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine
SMILESCCN(CC)CCOC[In]1C=CC(OC)C1
InChIInChI=1S/C7H16NO.C5H8O.In/c1-4-8(5-2)6-7-9-3;1-4-5(2)6-3;/h3-7H2,1-2H3;1,4-5H,2H2,3H3;
InChIKeyJXDLRNVAXZPEGM-UHFFFAOYSA-N
XLogP1.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine (CID 140972299) is N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine is CCN(CC)CCOC[In]1C=CC(OC)C1.
What is the InChIKey of N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine?
The InChIKey is JXDLRNVAXZPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO.C5H8O.In/c1-4-8(5-2)6-7-9-3;1-4-5(2)6-3;/h3-7H2,1-2H3;1,4-5H,2H2,3H3;.
What are the key properties of N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine?
N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine has a molecular weight of 329.15 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]ethanamine is sourced from PubChem (CID 140972299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).