2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C17H16N2O3S — CID 644588

IUPAC2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-11-9-12-5-2-3-7-14(12)19(11)15(20)10-23-16-13(17(21)22)6-4-8-18-16/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyFVJCQMLQKRCOGS-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.85
Rot. Bonds4

About 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 644588) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID644588
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-11-9-12-5-2-3-7-14(12)19(11)15(20)10-23-16-13(17(21)22)6-4-8-18-16/h2-8,11H,9-10H2,1H3,(H,21,22)
InChIKeyFVJCQMLQKRCOGS-UHFFFAOYSA-N
XLogP2.85
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
2-[(2-Oxo-2-phenylethyl)thio]nicotinic acid
CID 2046224
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757322
2-((4-Methylphenyl)thio)-3-pyridinecarboxylic acid
CID 725031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 644588) is 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CC1Cc2ccccc2N1C(=O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is FVJCQMLQKRCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-9-12-5-2-3-7-14(12)19(11)15(20)10-23-16-13(17(21)22)6-4-8-18-16/h2-8,11H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 644588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).