6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid

C19H15ClN4O3S — CID 118874704

IUPAC6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCOc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIInChI=1S/C19H15ClN4O3S/c1-23-10-12(9-21-23)24-15-8-11(20)6-7-13(15)17(18(24)27-2)28-16-5-3-4-14(22-16)19(25)26/h3-10H,1-2H3,(H,25,26)
InChIKeyNCDNMZPRJNRATE-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.27
Rot. Bonds5

About 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid

6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (PubChem CID 118874704) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
PubChem CID118874704
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCOc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIInChI=1S/C19H15ClN4O3S/c1-23-10-12(9-21-23)24-15-8-11(20)6-7-13(15)17(18(24)27-2)28-16-5-3-4-14(22-16)19(25)26/h3-10H,1-2H3,(H,25,26)
InChIKeyNCDNMZPRJNRATE-UHFFFAOYSA-N
XLogP4.27
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (CID 118874704) is 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is COc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1.
What is the InChIKey of 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is NCDNMZPRJNRATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-23-10-12(9-21-23)24-15-8-11(20)6-7-13(15)17(18(24)27-2)28-16-5-3-4-14(22-16)19(25)26/h3-10H,1-2H3,(H,25,26).
What are the key properties of 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 414.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-2-methoxy-1-(1-methylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 118874704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).