N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride

C20H26Cl2N2O4 — CID 71817548

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride
SMILESCOc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIInChI=1S/C20H24N2O4.2ClH/c1-23-18-7-6-14-8-9-22-19(14)20(18)24-11-10-21-12-15-13-25-16-4-2-3-5-17(16)26-15;;/h2-7,15,21-22H,8-13H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyWNDMPEJJAWXNBF-CKUXDGONSA-N
MW429.34 g/mol
LogP3.32
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride (PubChem CID 71817548) has the molecular formula C20H26Cl2N2O4 and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride
PubChem CID71817548
Molecular FormulaC20H26Cl2N2O4
Molecular Weight429.34 g/mol
Exact Mass428.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride
SMILESCOc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIInChI=1S/C20H24N2O4.2ClH/c1-23-18-7-6-14-8-9-22-19(14)20(18)24-11-10-21-12-15-13-25-16-4-2-3-5-17(16)26-15;;/h2-7,15,21-22H,8-13H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyWNDMPEJJAWXNBF-CKUXDGONSA-N
XLogP3.32
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride (CID 71817548) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride is COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride?
The InChIKey is WNDMPEJJAWXNBF-CKUXDGONSA-N. The full InChI is InChI=1S/C20H24N2O4.2ClH/c1-23-18-7-6-14-8-9-22-19(14)20(18)24-11-10-21-12-15-13-25-16-4-2-3-5-17(16)26-15;;/h2-7,15,21-22H,8-13H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride has a molecular weight of 429.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1H-indol-7-yl)oxy]ethanamine;dihydrochloride is sourced from PubChem (CID 71817548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).