3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid

C31H29N3O3S — CID 25259874

IUPAC3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)C)cc2)sc1C(=O)NCCc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C31H29N3O3S/c1-19(2)21-9-11-22(12-10-21)30-33-20(3)28(38-30)29(35)32-16-15-24-18-34(25-7-5-4-6-8-25)27-14-13-23(31(36)37)17-26(24)27/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyOROSSYICCVYAKL-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.86
Rot. Bonds8

About 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid

3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid (PubChem CID 25259874) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid
PubChem CID25259874
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(C)C)cc2)sc1C(=O)NCCc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C31H29N3O3S/c1-19(2)21-9-11-22(12-10-21)30-33-20(3)28(38-30)29(35)32-16-15-24-18-34(25-7-5-4-6-8-25)27-14-13-23(31(36)37)17-26(24)27/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)(H,36,37)
InChIKeyOROSSYICCVYAKL-UHFFFAOYSA-N
XLogP6.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid?
The IUPAC name of 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid (CID 25259874) is 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid.
What is the SMILES notation for 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid?
The canonical SMILES for 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid is Cc1nc(-c2ccc(C(C)C)cc2)sc1C(=O)NCCc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid?
The InChIKey is OROSSYICCVYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-19(2)21-9-11-22(12-10-21)30-33-20(3)28(38-30)29(35)32-16-15-24-18-34(25-7-5-4-6-8-25)27-14-13-23(31(36)37)17-26(24)27/h4-14,17-19H,15-16H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid?
3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid has a molecular weight of 523.66 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid is sourced from PubChem (CID 25259874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).