1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride

C22H25Cl2F3N2O2 — CID 19919979

IUPAC1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride
SMILESCC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC(F)(F)F.Cl
InChIInChI=1S/C22H24ClF3N2O2.ClH/c1-21(2,12-15-13-27-18-8-7-16(23)11-17(15)18)28-9-10-29-19-5-3-4-6-20(19)30-14-22(24,25)26;/h3-8,11,13,27-28H,9-10,12,14H2,1-2H3;1H
InChIKeyKKZKELPWRMBTDF-UHFFFAOYSA-N
MW477.35 g/mol
LogP6.17
Rot. Bonds9

About 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride

1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride (PubChem CID 19919979) has the molecular formula C22H25Cl2F3N2O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride
PubChem CID19919979
Molecular FormulaC22H25Cl2F3N2O2
Molecular Weight477.35 g/mol
Exact Mass476.12
IUPAC Name1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride
SMILESCC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC(F)(F)F.Cl
InChIInChI=1S/C22H24ClF3N2O2.ClH/c1-21(2,12-15-13-27-18-8-7-16(23)11-17(15)18)28-9-10-29-19-5-3-4-6-20(19)30-14-22(24,25)26;/h3-8,11,13,27-28H,9-10,12,14H2,1-2H3;1H
InChIKeyKKZKELPWRMBTDF-UHFFFAOYSA-N
XLogP6.17
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 56.17
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 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride (CID 19919979) is 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride is CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC(F)(F)F.Cl.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride?
The InChIKey is KKZKELPWRMBTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2.ClH/c1-21(2,12-15-13-27-18-8-7-16(23)11-17(15)18)28-9-10-29-19-5-3-4-6-20(19)30-14-22(24,25)26;/h3-8,11,13,27-28H,9-10,12,14H2,1-2H3;1H.
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride?
1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride has a molecular weight of 477.35 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-2-methyl-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 19919979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).