N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C28H27F3N2O3 — CID 155566789

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H27F3N2O3/c1-17-18(2)33(16-19-6-5-7-22(12-19)28(29,30)31)25-10-8-20(14-24(17)25)27(34)32-15-21-13-23(35-3)9-11-26(21)36-4/h5-14H,15-16H2,1-4H3,(H,32,34)
InChIKeyMOQQEUVUJIAQSD-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.27
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 155566789) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
PubChem CID155566789
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H27F3N2O3/c1-17-18(2)33(16-19-6-5-7-22(12-19)28(29,30)31)25-10-8-20(14-24(17)25)27(34)32-15-21-13-23(35-3)9-11-26(21)36-4/h5-14H,15-16H2,1-4H3,(H,32,34)
InChIKeyMOQQEUVUJIAQSD-UHFFFAOYSA-N
XLogP6.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
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 N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 155566789) is N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is MOQQEUVUJIAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-17-18(2)33(16-19-6-5-7-22(12-19)28(29,30)31)25-10-8-20(14-24(17)25)27(34)32-15-21-13-23(35-3)9-11-26(21)36-4/h5-14H,15-16H2,1-4H3,(H,32,34).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 155566789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).