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N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine

C21H22F2N2O3 — CID 11303781

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
SMILESFc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIInChI=1S/C21H22F2N2O3/c22-15-3-4-18-17(10-15)14(13-25-18)2-1-5-24-6-7-26-19-11-16(23)12-20-21(19)28-9-8-27-20/h3-4,10-13,24-25H,1-2,5-9H2
InChIKeyALJJNAMKZDVVQD-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine

N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine (PubChem CID 11303781) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
PubChem CID11303781
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC NameN-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
SMILESFc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIInChI=1S/C21H22F2N2O3/c22-15-3-4-18-17(10-15)14(13-25-18)2-1-5-24-6-7-26-19-11-16(23)12-20-21(19)28-9-8-27-20/h3-4,10-13,24-25H,1-2,5-9H2
InChIKeyALJJNAMKZDVVQD-UHFFFAOYSA-N
XLogP3.82
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The IUPAC name of N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine (CID 11303781) is N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine.
What is the SMILES notation for N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The canonical SMILES for N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine is Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2.
What is the InChIKey of N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
The InChIKey is ALJJNAMKZDVVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-15-3-4-18-17(10-15)14(13-25-18)2-1-5-24-6-7-26-19-11-16(23)12-20-21(19)28-9-8-27-20/h3-4,10-13,24-25H,1-2,5-9H2.
What are the key properties of N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine?
N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine has a molecular weight of 388.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 11303781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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