5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde

C17H13ClN2O2S — CID 162644113

IUPAC5-(2-chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde
SMILESCN1C=C(C2=C1C=CC(=C2)C(=O)C3=CC(=NC(=C3)Cl)SC)C=O
InChIInChI=1S/C17H13ClN2O2S/c1-20-8-12(9-21)13-5-10(3-4-14(13)20)17(22)11-6-15(18)19-16(7-11)23-2/h3-9H,1-2H3
InChIKeyIWSSXBWROZDSJR-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.50
Rot. Bonds4

About 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde

5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde (PubChem CID 162644113) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.80 g/mol. Its IUPAC name is 5-(2-chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde
PubChem CID162644113
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.80 g/mol
Exact Mass344.04
IUPAC Name5-(2-chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde
SMILESCN1C=C(C2=C1C=CC(=C2)C(=O)C3=CC(=NC(=C3)Cl)SC)C=O
InChIInChI=1S/C17H13ClN2O2S/c1-20-8-12(9-21)13-5-10(3-4-14(13)20)17(22)11-6-15(18)19-16(7-11)23-2/h3-9H,1-2H3
InChIKeyIWSSXBWROZDSJR-UHFFFAOYSA-N
XLogP3.50
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity464

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
(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
2-[(4-chlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde
CID 2763795
5-[1-(2-Chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxylic acid
CID 162669933
5-[2,6-Bis(methylsulfanyl)pyridine-4-carbonyl]-1-methylindole-3-carbaldehyde
CID 162674367
[1-(2-chlorobenzyl)-1H-indol-3-yl](2-thienyl)methanone
CID 1291961
2-[(2-chlorophenyl)sulfanyl]-1-methyl-1H-indole-3-carbaldehyde
CID 2763799
13-Chloro-17-[2-(dimethylamino)ethyl]-9-thia-7,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-2-one
CID 155529623

Frequently Asked Questions

What is the IUPAC name of 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde?
The IUPAC name of 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde (CID 162644113) is 5-(2-chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde?
The canonical SMILES for 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde is CN1C=C(C2=C1C=CC(=C2)C(=O)C3=CC(=NC(=C3)Cl)SC)C=O.
What is the InChIKey of 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde?
The InChIKey is IWSSXBWROZDSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-20-8-12(9-21)13-5-10(3-4-14(13)20)17(22)11-6-15(18)19-16(7-11)23-2/h3-9H,1-2H3.
What are the key properties of 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde?
5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde has a molecular weight of 344.80 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-Chloro-6-methylsulfanylpyridine-4-carbonyl)-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 162644113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).