3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide

C25H22F3N3O2 — CID 91635014

IUPAC3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc2[nH]cc(C(CC(=O)NCc3ccncc3)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C25H22F3N3O2/c1-33-19-5-6-23-21(12-19)22(15-30-23)20(17-3-2-4-18(11-17)25(26,27)28)13-24(32)31-14-16-7-9-29-10-8-16/h2-12,15,20,30H,13-14H2,1H3,(H,31,32)
InChIKeyGEEYMTKYCHIRIH-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.43
Rot. Bonds7

About 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide

3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 91635014) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID91635014
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc2[nH]cc(C(CC(=O)NCc3ccncc3)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C25H22F3N3O2/c1-33-19-5-6-23-21(12-19)22(15-30-23)20(17-3-2-4-18(11-17)25(26,27)28)13-24(32)31-14-16-7-9-29-10-8-16/h2-12,15,20,30H,13-14H2,1H3,(H,31,32)
InChIKeyGEEYMTKYCHIRIH-UHFFFAOYSA-N
XLogP5.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(5-methoxy-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83284963
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
2-(5-methoxy-1H-indol-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 75365778
2-[(5-methoxy-1H-indol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 70356145
3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 83290070
methyl 2-(5-methoxy-1H-indol-3-yl)-2-[N-methyl-3-(trifluoromethyl)anilino]acetate
CID 19796739
(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
CID 44569134
3-(5-chloro-1H-indol-3-yl)-3-(2-fluoro-5-methylphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 83287451
3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803891
3-(1H-indol-3-yl)-3-(3-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 5226219
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42802261

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide (CID 91635014) is 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide is COc1ccc2[nH]cc(C(CC(=O)NCc3ccncc3)c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GEEYMTKYCHIRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-33-19-5-6-23-21(12-19)22(15-30-23)20(17-3-2-4-18(11-17)25(26,27)28)13-24(32)31-14-16-7-9-29-10-8-16/h2-12,15,20,30H,13-14H2,1H3,(H,31,32).
What are the key properties of 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide?
3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 453.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 91635014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).