4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

C19H18N2O2S — CID 59320713

IUPAC4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCC1CCc2c(cc(-c3nccs3)n2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H18N2O2S/c1-12-2-7-16-14(10-12)11-17(18-20-8-9-24-18)21(16)15-5-3-13(4-6-15)19(22)23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,22,23)
InChIKeyPJMLACQEKPETPE-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.42
Rot. Bonds3

About 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (PubChem CID 59320713) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
PubChem CID59320713
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
SMILESCC1CCc2c(cc(-c3nccs3)n2-c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H18N2O2S/c1-12-2-7-16-14(10-12)11-17(18-20-8-9-24-18)21(16)15-5-3-13(4-6-15)19(22)23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,22,23)
InChIKeyPJMLACQEKPETPE-UHFFFAOYSA-N
XLogP4.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (CID 59320713) is 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is CC1CCc2c(cc(-c3nccs3)n2-c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
The InChIKey is PJMLACQEKPETPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-2-7-16-14(10-12)11-17(18-20-8-9-24-18)21(16)15-5-3-13(4-6-15)19(22)23/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,22,23).
What are the key properties of 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?
4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid has a molecular weight of 338.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is sourced from PubChem (CID 59320713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).