N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide

C22H22ClF3N2O2 — CID 10741689

IUPACN-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide
SMILESO=C(N(CCCCc1ccccc1)CCOc1cccc2[nH]cc(Cl)c12)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c23-17-15-27-18-10-6-11-19(20(17)18)30-14-13-28(21(29)22(24,25)26)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,15,27H,4-5,9,12-14H2
InChIKeyOYWHPOMTZXJLDX-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.61
Rot. Bonds9

About N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide

N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide (PubChem CID 10741689) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide
PubChem CID10741689
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC NameN-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide
SMILESO=C(N(CCCCc1ccccc1)CCOc1cccc2[nH]cc(Cl)c12)C(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c23-17-15-27-18-10-6-11-19(20(17)18)30-14-13-28(21(29)22(24,25)26)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,15,27H,4-5,9,12-14H2
InChIKeyOYWHPOMTZXJLDX-UHFFFAOYSA-N
XLogP5.61
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide?
The IUPAC name of N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide (CID 10741689) is N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide.
What is the SMILES notation for N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide?
The canonical SMILES for N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide is O=C(N(CCCCc1ccccc1)CCOc1cccc2[nH]cc(Cl)c12)C(F)(F)F.
What is the InChIKey of N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide?
The InChIKey is OYWHPOMTZXJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c23-17-15-27-18-10-6-11-19(20(17)18)30-14-13-28(21(29)22(24,25)26)12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,15,27H,4-5,9,12-14H2.
What are the key properties of N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide?
N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide has a molecular weight of 438.88 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-1H-indol-4-yl)oxy]ethyl]-2,2,2-trifluoro-N-(4-phenylbutyl)acetamide is sourced from PubChem (CID 10741689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).