3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole

C26H24F3N5 — CID 121422544

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1
InChIInChI=1S/C26H24F3N5/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18/h4-11,14-15,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyCFZXOHPKEQOONK-NRFANRHFSA-N
MW463.51 g/mol
LogP6.53
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole (PubChem CID 121422544) has the molecular formula C26H24F3N5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole
PubChem CID121422544
Molecular FormulaC26H24F3N5
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1
InChIInChI=1S/C26H24F3N5/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18/h4-11,14-15,21H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyCFZXOHPKEQOONK-NRFANRHFSA-N
XLogP6.53
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole (CID 121422544) is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole?
The InChIKey is CFZXOHPKEQOONK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F3N5/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18/h4-11,14-15,21H,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole has a molecular weight of 463.51 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole is sourced from PubChem (CID 121422544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).