N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide

C23H25F3N2O — CID 155491024

IUPACN-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3N2O/c1-2-3-4-5-6-22(29)27-20-11-12-21-18(15-20)13-14-28(21)16-17-7-9-19(10-8-17)23(24,25)26/h7-15H,2-6,16H2,1H3,(H,27,29)
InChIKeyYOOQNABHIRSAHK-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.62
Rot. Bonds8

About N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide

N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide (PubChem CID 155491024) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide
PubChem CID155491024
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H25F3N2O/c1-2-3-4-5-6-22(29)27-20-11-12-21-18(15-20)13-14-28(21)16-17-7-9-19(10-8-17)23(24,25)26/h7-15H,2-6,16H2,1H3,(H,27,29)
InChIKeyYOOQNABHIRSAHK-UHFFFAOYSA-N
XLogP6.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide?
The IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide (CID 155491024) is N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide is CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide?
The InChIKey is YOOQNABHIRSAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-2-3-4-5-6-22(29)27-20-11-12-21-18(15-20)13-14-28(21)16-17-7-9-19(10-8-17)23(24,25)26/h7-15H,2-6,16H2,1H3,(H,27,29).
What are the key properties of N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide?
N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide has a molecular weight of 402.46 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]heptanamide is sourced from PubChem (CID 155491024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).