2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide

C21H22F2N2O3 — CID 127041168

IUPAC2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide
SMILESO=C(NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12)C(F)F
InChIInChI=1S/C21H22F2N2O3/c22-20(23)21(26)24-10-9-15-14-25-19-8-7-17(13-18(15)19)28-12-4-11-27-16-5-2-1-3-6-16/h1-3,5-8,13-14,20,25H,4,9-12H2,(H,24,26)
InChIKeyVJIFRQNBXJQVIO-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.94
Rot. Bonds10

About 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide

2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide (PubChem CID 127041168) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide
PubChem CID127041168
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide
SMILESO=C(NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12)C(F)F
InChIInChI=1S/C21H22F2N2O3/c22-20(23)21(26)24-10-9-15-14-25-19-8-7-17(13-18(15)19)28-12-4-11-27-16-5-2-1-3-6-16/h1-3,5-8,13-14,20,25H,4,9-12H2,(H,24,26)
InChIKeyVJIFRQNBXJQVIO-UHFFFAOYSA-N
XLogP3.94
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
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 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide (CID 127041168) is 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide is O=C(NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is VJIFRQNBXJQVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-20(23)21(26)24-10-9-15-14-25-19-8-7-17(13-18(15)19)28-12-4-11-27-16-5-2-1-3-6-16/h1-3,5-8,13-14,20,25H,4,9-12H2,(H,24,26).
What are the key properties of 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide?
2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 388.41 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 127041168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).