indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone

C17H14N2OS2 — CID 57171973

IUPACindol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
SMILESO=C(C1CSC(c2cccnc2)S1)n1ccc2ccccc21
InChIInChI=1S/C17H14N2OS2/c20-16(19-9-7-12-4-1-2-6-14(12)19)15-11-21-17(22-15)13-5-3-8-18-10-13/h1-10,15,17H,11H2
InChIKeyIVWLCTIMWVTBMK-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.22
Rot. Bonds2

About indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone

indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone (PubChem CID 57171973) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone.

Molecular Properties

Compound Nameindol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
PubChem CID57171973
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Nameindol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
SMILESO=C(C1CSC(c2cccnc2)S1)n1ccc2ccccc21
InChIInChI=1S/C17H14N2OS2/c20-16(19-9-7-12-4-1-2-6-14(12)19)15-11-21-17(22-15)13-5-3-8-18-10-13/h1-10,15,17H,11H2
InChIKeyIVWLCTIMWVTBMK-UHFFFAOYSA-N
XLogP4.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
CID 56977414
phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone
CID 54190089
fluoro indole-1-carboxylate
CID 129249849
N,N-dimethyl-3-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indole-1-carboxamide
CID 57303606
1-indol-1-ylethanone;hydrochloride
CID 21333501
N-methyl-2-(3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-7-yl)acetamide
CID 139636589
(E)-4-indol-1-yl-4-oxobut-2-enoic acid
CID 1201177
N-naphthalen-1-yl-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
CID 21284358
2-indol-1-yl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]acetamide
CID 121197954
(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethanone
CID 103344738
2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 19894077
2,2-dichloro-1-indol-1-ylethanone
CID 15325054

Frequently Asked Questions

What is the IUPAC name of indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The IUPAC name of indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone (CID 57171973) is indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone.
What is the SMILES notation for indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The canonical SMILES for indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone is O=C(C1CSC(c2cccnc2)S1)n1ccc2ccccc21.
What is the InChIKey of indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The InChIKey is IVWLCTIMWVTBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-16(19-9-7-12-4-1-2-6-14(12)19)15-11-21-17(22-15)13-5-3-8-18-10-13/h1-10,15,17H,11H2.
What are the key properties of indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone has a molecular weight of 326.45 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone is sourced from PubChem (CID 57171973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).