2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine

C23H23ClF3N5O — CID 161244171

IUPAC2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine
SMILESNC(N)=NCC1CN(C(=O)CCc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C23H23ClF3N5O/c24-16-6-7-18-17(9-16)21-14(10-30-22(28)29)11-32(12-19(21)31-18)20(33)8-3-13-1-4-15(5-2-13)23(25,26)27/h1-2,4-7,9,14,31H,3,8,10-12H2,(H4,28,29,30)
InChIKeyVAKDVTHFNRFXAR-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.17
Rot. Bonds5

About 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine

2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine (PubChem CID 161244171) has the molecular formula C23H23ClF3N5O and a molecular weight of 477.92 g/mol. Its IUPAC name is 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine
PubChem CID161244171
Molecular FormulaC23H23ClF3N5O
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine
SMILESNC(N)=NCC1CN(C(=O)CCc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21
InChIInChI=1S/C23H23ClF3N5O/c24-16-6-7-18-17(9-16)21-14(10-30-22(28)29)11-32(12-19(21)31-18)20(33)8-3-13-1-4-15(5-2-13)23(25,26)27/h1-2,4-7,9,14,31H,3,8,10-12H2,(H4,28,29,30)
InChIKeyVAKDVTHFNRFXAR-UHFFFAOYSA-N
XLogP4.17
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine?
The IUPAC name of 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine (CID 161244171) is 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine is NC(N)=NCC1CN(C(=O)CCc2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c21.
What is the InChIKey of 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine?
The InChIKey is VAKDVTHFNRFXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O/c24-16-6-7-18-17(9-16)21-14(10-30-22(28)29)11-32(12-19(21)31-18)20(33)8-3-13-1-4-15(5-2-13)23(25,26)27/h1-2,4-7,9,14,31H,3,8,10-12H2,(H4,28,29,30).
What are the key properties of 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine?
2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine has a molecular weight of 477.92 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methyl]guanidine is sourced from PubChem (CID 161244171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).