1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

C22H23F3N4O — CID 42893259

IUPAC1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N4O/c1-15(21(30)18-14-26-19-6-3-2-5-17(18)19)28-9-4-10-29(12-11-28)20-8-7-16(13-27-20)22(23,24)25/h2-3,5-8,13-15,26H,4,9-12H2,1H3
InChIKeyQCMLYVPAJWCTJB-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.37
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 42893259) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID42893259
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N4O/c1-15(21(30)18-14-26-19-6-3-2-5-17(18)19)28-9-4-10-29(12-11-28)20-8-7-16(13-27-20)22(23,24)25/h2-3,5-8,13-15,26H,4,9-12H2,1H3
InChIKeyQCMLYVPAJWCTJB-UHFFFAOYSA-N
XLogP4.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 46614562
2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 42653669
1-[4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 56792883
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
N-(2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 42891930
N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 55432372
(2S)-N-(2,6-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 31482613
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 39348983
N-(cyclohexylmethyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 46615203
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673
1-(1H-indol-3-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 46662835
(2S)-N-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 26375799

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (CID 42893259) is 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)c1c[nH]c2ccccc12)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QCMLYVPAJWCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-15(21(30)18-14-26-19-6-3-2-5-17(18)19)28-9-4-10-29(12-11-28)20-8-7-16(13-27-20)22(23,24)25/h2-3,5-8,13-15,26H,4,9-12H2,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 416.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 42893259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).