2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

C23H20BrN3O3S — CID 42655368

IUPAC2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3c(s2)CN(C(C(=O)O)c2c[nH]c4ccc(Br)cc24)CC3)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-15-5-2-13(3-6-15)22-26-19-8-9-27(12-20(19)31-22)21(23(28)29)17-11-25-18-7-4-14(24)10-16(17)18/h2-7,10-11,21,25H,8-9,12H2,1H3,(H,28,29)
InChIKeyUKXLPGBVUJZJAI-UHFFFAOYSA-N
MW498.40 g/mol
LogP5.25
Rot. Bonds5

About 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (PubChem CID 42655368) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
PubChem CID42655368
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3c(s2)CN(C(C(=O)O)c2c[nH]c4ccc(Br)cc24)CC3)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-15-5-2-13(3-6-15)22-26-19-8-9-27(12-20(19)31-22)21(23(28)29)17-11-25-18-7-4-14(24)10-16(17)18/h2-7,10-11,21,25H,8-9,12H2,1H3,(H,28,29)
InChIKeyUKXLPGBVUJZJAI-UHFFFAOYSA-N
XLogP5.25
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (CID 42655368) is 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is COc1ccc(-c2nc3c(s2)CN(C(C(=O)O)c2c[nH]c4ccc(Br)cc24)CC3)cc1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The InChIKey is UKXLPGBVUJZJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-30-15-5-2-13(3-6-15)22-26-19-8-9-27(12-20(19)31-22)21(23(28)29)17-11-25-18-7-4-14(24)10-16(17)18/h2-7,10-11,21,25H,8-9,12H2,1H3,(H,28,29).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid has a molecular weight of 498.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 42655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).