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

C20H18ClN5O2S — CID 118874639

IUPAC6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCCCn1cc(-n2c(N)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C20H18ClN5O2S/c1-2-8-25-11-13(10-23-25)26-16-9-12(21)6-7-14(16)18(19(26)22)29-17-5-3-4-15(24-17)20(27)28/h3-7,9-11H,2,8,22H2,1H3,(H,27,28)
InChIKeyPYGQWWQZRCJXRB-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.72
Rot. Bonds6

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

6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (PubChem CID 118874639) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
PubChem CID118874639
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
SMILESCCCn1cc(-n2c(N)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C20H18ClN5O2S/c1-2-8-25-11-13(10-23-25)26-16-9-12(21)6-7-14(16)18(19(26)22)29-17-5-3-4-15(24-17)20(27)28/h3-7,9-11H,2,8,22H2,1H3,(H,27,28)
InChIKeyPYGQWWQZRCJXRB-UHFFFAOYSA-N
XLogP4.72
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid (CID 118874639) is 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is CCCn1cc(-n2c(N)c(Sc3cccc(C(=O)O)n3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
The InChIKey is PYGQWWQZRCJXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-2-8-25-11-13(10-23-25)26-16-9-12(21)6-7-14(16)18(19(26)22)29-17-5-3-4-15(24-17)20(27)28/h3-7,9-11H,2,8,22H2,1H3,(H,27,28).
What are the key properties of 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid?
6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid has a molecular weight of 427.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-chloro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 118874639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).