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

C13H26InNO2 — CID 140972348

IUPACN,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine
SMILESCCN(CC)CCCOC[In]1C=CC(OC)C1
InChIInChI=1S/C8H18NO.C5H8O.In/c1-4-9(5-2)7-6-8-10-3;1-4-5(2)6-3;/h3-8H2,1-2H3;1,4-5H,2H2,3H3;
InChIKeyXSDJWAWXQPXFEF-UHFFFAOYSA-N
MW343.17 g/mol
LogP1.89
Rot. Bonds9

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

N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine (PubChem CID 140972348) has the molecular formula C13H26InNO2 and a molecular weight of 343.17 g/mol. Its IUPAC name is N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine
PubChem CID140972348
Molecular FormulaC13H26InNO2
Molecular Weight343.17 g/mol
Exact Mass343.10
IUPAC NameN,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine
SMILESCCN(CC)CCCOC[In]1C=CC(OC)C1
InChIInChI=1S/C8H18NO.C5H8O.In/c1-4-9(5-2)7-6-8-10-3;1-4-5(2)6-3;/h3-8H2,1-2H3;1,4-5H,2H2,3H3;
InChIKeyXSDJWAWXQPXFEF-UHFFFAOYSA-N
XLogP1.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine 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 N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine (CID 140972348) is N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine is CCN(CC)CCCOC[In]1C=CC(OC)C1.
What is the InChIKey of N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine?
The InChIKey is XSDJWAWXQPXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO.C5H8O.In/c1-4-9(5-2)7-6-8-10-3;1-4-5(2)6-3;/h3-8H2,1-2H3;1,4-5H,2H2,3H3;.
What are the key properties of N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine?
N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine has a molecular weight of 343.17 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(3-methoxy-2,3-dihydroindigol-1-yl)methoxy]propan-1-amine is sourced from PubChem (CID 140972348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).