3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

C21H18ClFN4O2S — CID 118874673

IUPAC3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCC(C)n1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H18ClFN4O2S/c1-11(2)26-10-13(9-25-26)27-18-15(6-7-16(22)17(18)23)19(20(27)24)30-14-5-3-4-12(8-14)21(28)29/h3-11H,24H2,1-2H3,(H,28,29)
InChIKeyDZIUZIHINFEQTA-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.63
Rot. Bonds5

About 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid

3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 118874673) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
PubChem CID118874673
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCC(C)n1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1
InChIInChI=1S/C21H18ClFN4O2S/c1-11(2)26-10-13(9-25-26)27-18-15(6-7-16(22)17(18)23)19(20(27)24)30-14-5-3-4-12(8-14)21(28)29/h3-11H,24H2,1-2H3,(H,28,29)
InChIKeyDZIUZIHINFEQTA-UHFFFAOYSA-N
XLogP5.63
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (CID 118874673) is 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is CC(C)n1cc(-n2c(N)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)c(F)c32)cn1.
What is the InChIKey of 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is DZIUZIHINFEQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-11(2)26-10-13(9-25-26)27-18-15(6-7-16(22)17(18)23)19(20(27)24)30-14-5-3-4-12(8-14)21(28)29/h3-11H,24H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 444.92 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-chloro-7-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 118874673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).