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

C21H17BrClN3O2S — CID 118874630

IUPAC3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCC(C)n1cc(-n2c(Br)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C21H17BrClN3O2S/c1-12(2)25-11-15(10-24-25)26-18-9-14(23)6-7-17(18)19(20(26)22)29-16-5-3-4-13(8-16)21(27)28/h3-12H,1-2H3,(H,27,28)
InChIKeyFHJVLEBYAZBQJQ-UHFFFAOYSA-N
MW490.81 g/mol
LogP6.67
Rot. Bonds5

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

3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (PubChem CID 118874630) has the molecular formula C21H17BrClN3O2S and a molecular weight of 490.81 g/mol. Its IUPAC name is 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
PubChem CID118874630
Molecular FormulaC21H17BrClN3O2S
Molecular Weight490.81 g/mol
Exact Mass488.99
IUPAC Name3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid
SMILESCC(C)n1cc(-n2c(Br)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1
InChIInChI=1S/C21H17BrClN3O2S/c1-12(2)25-11-15(10-24-25)26-18-9-14(23)6-7-17(18)19(20(26)22)29-16-5-3-4-13(8-16)21(27)28/h3-12H,1-2H3,(H,27,28)
InChIKeyFHJVLEBYAZBQJQ-UHFFFAOYSA-N
XLogP6.67
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid (CID 118874630) is 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is CC(C)n1cc(-n2c(Br)c(Sc3cccc(C(=O)O)c3)c3ccc(Cl)cc32)cn1.
What is the InChIKey of 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
The InChIKey is FHJVLEBYAZBQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O2S/c1-12(2)25-11-15(10-24-25)26-18-9-14(23)6-7-17(18)19(20(26)22)29-16-5-3-4-13(8-16)21(27)28/h3-12H,1-2H3,(H,27,28).
What are the key properties of 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid?
3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid has a molecular weight of 490.81 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-chloro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 118874630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).