2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone

C29H25N2O+ — CID 2774238

IUPAC2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N2O/c32-29(25-14-12-24(13-15-25)23-6-2-1-3-7-23)21-31-18-16-22(17-19-31)10-11-26-20-30-28-9-5-4-8-27(26)28/h1-9,12-20,30H,10-11,21H2/q+1
InChIKeyPKCCJEWXIVNFKE-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.79
Rot. Bonds7

About 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone

2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 2774238) has the molecular formula C29H25N2O+ and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
PubChem CID2774238
Molecular FormulaC29H25N2O+
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
SMILESO=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25N2O/c32-29(25-14-12-24(13-15-25)23-6-2-1-3-7-23)21-31-18-16-22(17-19-31)10-11-26-20-30-28-9-5-4-8-27(26)28/h1-9,12-20,30H,10-11,21H2/q+1
InChIKeyPKCCJEWXIVNFKE-UHFFFAOYSA-N
XLogP5.79
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 2774234
bis[4-[2-(1H-indol-3-yl)ethyl]phenyl]methanone
CID 91093763
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
2-(1H-indol-3-yl)ethyl-dimethyl-phenacylazanium
CID 11336833
N-[2-(1H-indol-3-yl)ethyl]-N-methyl-4-pyridin-4-ylbenzamide
CID 44587808
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
carbamic acid;N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 158434815
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
CID 71900120
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone (CID 2774238) is 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone is O=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is PKCCJEWXIVNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2O/c32-29(25-14-12-24(13-15-25)23-6-2-1-3-7-23)21-31-18-16-22(17-19-31)10-11-26-20-30-28-9-5-4-8-27(26)28/h1-9,12-20,30H,10-11,21H2/q+1.
What are the key properties of 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone?
2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 417.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 2774238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).