5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

C24H24F3N3O2 — CID 24890016

IUPAC5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C24H24F3N3O2/c1-15-4-6-19(24(25,26)27)11-18(15)14-30-20-7-5-16(13-28)10-17(20)12-21(30)22(31)29-9-8-23(2,3)32/h4-7,10-12,32H,8-9,14H2,1-3H3,(H,29,31)
InChIKeyXFHQUBLMPHMGJZ-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.78
Rot. Bonds6

About 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide

5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (PubChem CID 24890016) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
PubChem CID24890016
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21
InChIInChI=1S/C24H24F3N3O2/c1-15-4-6-19(24(25,26)27)11-18(15)14-30-20-7-5-16(13-28)10-17(20)12-21(30)22(31)29-9-8-23(2,3)32/h4-7,10-12,32H,8-9,14H2,1-3H3,(H,29,31)
InChIKeyXFHQUBLMPHMGJZ-UHFFFAOYSA-N
XLogP4.78
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Dirlotapide
CID 9917862
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 9910352
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium
CID 11135735
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11813821
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-N-ethyl-N,N-dimethylanilinium
CID 11828044
N-(3-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
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3-((Acetyl-Methyl-Amino)-Methyl)-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
CID 447018
5-cyano-1-[(2,5-dimethylphenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 54580114
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
N-(3-fluoro-4-methyl-phenyl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 2823642
N-(4-(Dimethylamino)phenethyl)-3-ethyl-5-fluoro-1H-indole-2-carboxamide
CID 57345765
N,4-dimethyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide (CID 24890016) is 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is Cc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCCC(C)(C)O)cc2cc(C#N)ccc21.
What is the InChIKey of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
The InChIKey is XFHQUBLMPHMGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-15-4-6-19(24(25,26)27)11-18(15)14-30-20-7-5-16(13-28)10-17(20)12-21(30)22(31)29-9-8-23(2,3)32/h4-7,10-12,32H,8-9,14H2,1-3H3,(H,29,31).
What are the key properties of 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxy-3-methylbutyl)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 24890016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).