5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde

C18H16N2O2S2 — CID 162674367

IUPAC5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde
SMILESCSc1cc(C(=O)c2ccc3c(c2)c(C=O)cn3C)cc(SC)n1
InChIInChI=1S/C18H16N2O2S2/c1-20-9-13(10-21)14-6-11(4-5-15(14)20)18(22)12-7-16(23-2)19-17(8-12)24-3/h4-10H,1-3H3
InChIKeyABTPXGPSNFVDAC-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.06
Rot. Bonds5

About 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde

5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde (PubChem CID 162674367) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde
PubChem CID162674367
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde
SMILESCSc1cc(C(=O)c2ccc3c(c2)c(C=O)cn3C)cc(SC)n1
InChIInChI=1S/C18H16N2O2S2/c1-20-9-13(10-21)14-6-11(4-5-15(14)20)18(22)12-7-16(23-2)19-17(8-12)24-3/h4-10H,1-3H3
InChIKeyABTPXGPSNFVDAC-UHFFFAOYSA-N
XLogP4.06
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
1-(4-formylphenyl)-1H-indole-3-carbaldehyde
CID 1481705
(1-(2-(4-Methylthiazol-5-yl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11660635
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide
CID 162644266
[2,6-Bis(methylsulfanyl)-4-pyridinyl]-(1-methylindol-5-yl)methanone
CID 162646846
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxamide
CID 162649227
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbaldehyde
CID 162652396
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
(2-Chloro-6-methylsulfanyl-4-pyridinyl)-(1-methylindol-5-yl)methanone
CID 162662208
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carbaldehyde
CID 162673576
1-methyl-2-[(4-methylphenyl)sulfanyl]-1H-indole-3-carbaldehyde
CID 2763796
(5-Ethylpyrido[4,3-b]indol-8-yl)-(4-methylsulfonylphenyl)methanone
CID 52915170

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde?
The IUPAC name of 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde (CID 162674367) is 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde?
The canonical SMILES for 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde is CSc1cc(C(=O)c2ccc3c(c2)c(C=O)cn3C)cc(SC)n1.
What is the InChIKey of 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde?
The InChIKey is ABTPXGPSNFVDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-20-9-13(10-21)14-6-11(4-5-15(14)20)18(22)12-7-16(23-2)19-17(8-12)24-3/h4-10H,1-3H3.
What are the key properties of 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde?
5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde has a molecular weight of 356.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 162674367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).