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

C17H14N2OS2 — CID 56977414

IUPAC1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)C1CSC(c2cccnc2)S1
InChIInChI=1S/C17H14N2OS2/c20-16(13-9-19-14-6-2-1-5-12(13)14)15-10-21-17(22-15)11-4-3-7-18-8-11/h1-9,15,17,19H,10H2
InChIKeyNZSDPGRYVHOLKO-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.29
Rot. Bonds3

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

1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone (PubChem CID 56977414) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone.

Molecular Properties

Compound Name1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
PubChem CID56977414
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)C1CSC(c2cccnc2)S1
InChIInChI=1S/C17H14N2OS2/c20-16(13-9-19-14-6-2-1-5-12(13)14)15-10-21-17(22-15)11-4-3-7-18-8-11/h1-9,15,17,19H,10H2
InChIKeyNZSDPGRYVHOLKO-UHFFFAOYSA-N
XLogP4.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-indole-3-carbonyl)-2-pyridin-3-yl-1,3-thiazolidine-3-carbaldehyde
CID 57278302
indol-1-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone
CID 57171973
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
N-pyridin-3-yl-1H-indole-3-carboxamide
CID 43399328
(7-methyl-1H-indol-3-yl)-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
CID 11723716
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629705
[6-[(4-fluorophenyl)methoxy]-1H-indol-3-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
CID 10048500
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
1H-indol-3-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186064
(3-aminocyclobutyl)-(1H-indol-3-yl)methanone
CID 116917713
(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 11859762

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The IUPAC name of 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone (CID 56977414) is 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone.
What is the SMILES notation for 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The canonical SMILES for 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone is O=C(c1c[nH]c2ccccc12)C1CSC(c2cccnc2)S1.
What is the InChIKey of 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
The InChIKey is NZSDPGRYVHOLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c20-16(13-9-19-14-6-2-1-5-12(13)14)15-10-21-17(22-15)11-4-3-7-18-8-11/h1-9,15,17,19H,10H2.
What are the key properties of 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone?
1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone has a molecular weight of 326.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-(2-pyridin-3-yl-1,3-dithiolan-4-yl)methanone is sourced from PubChem (CID 56977414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).