methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C23H22F3N3O3 — CID 86860963

IUPACmethyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CNC(c1ccccc1)C(F)(F)F)CC3
InChIInChI=1S/C23H22F3N3O3/c1-32-22(31)15-7-8-18-16(11-15)17-13-29(10-9-19(17)28-18)20(30)12-27-21(23(24,25)26)14-5-3-2-4-6-14/h2-8,11,21,27-28H,9-10,12-13H2,1H3
InChIKeyJMRVNKFPODZIMJ-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 86860963) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID86860963
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CNC(c1ccccc1)C(F)(F)F)CC3
InChIInChI=1S/C23H22F3N3O3/c1-32-22(31)15-7-8-18-16(11-15)17-13-29(10-9-19(17)28-18)20(30)12-27-21(23(24,25)26)14-5-3-2-4-6-14/h2-8,11,21,27-28H,9-10,12-13H2,1H3
InChIKeyJMRVNKFPODZIMJ-UHFFFAOYSA-N
XLogP3.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 86860963) is methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CNC(c1ccccc1)C(F)(F)F)CC3.
What is the InChIKey of methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is JMRVNKFPODZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-32-22(31)15-7-8-18-16(11-15)17-13-29(10-9-19(17)28-18)20(30)12-27-21(23(24,25)26)14-5-3-2-4-6-14/h2-8,11,21,27-28H,9-10,12-13H2,1H3.
What are the key properties of methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 86860963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).