2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine

C38H32N6O3S2 — CID 161369882

About 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine

2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine (PubChem CID 161369882) has the molecular formula C38H32N6O3S2 and a molecular weight of 684.85 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
• PubChem CID: 161369882
• Molecular Formula: C38H32N6O3S2
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.20
• IUPAC Name: 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
• SMILES: Cc1ccccc1C1=Nc2c(cccc2C(=O)Nc2nccs2)C1.Cc1ccccc1C1=Nc2c(cccc2C(=O)O)C1.Nc1nccs1
• InChI: InChI=1S/C19H15N3OS.C16H13NO2.C3H4N2S/c1-12-5-2-3-7-14(12)16-11-13-6-4-8-15(17(13)21-16)18(23)22-19-20-9-10-24-19;1-10-5-2-3-7-12(10)14-9-11-6-4-8-13(16(18)19)15(11)17-14;4-3-5-1-2-6-3/h2-10H,11H2,1H3,(H,20,22,23);2-8H,9H2,1H3,(H,18,19);1-2H,(H2,4,5)
• InChIKey: VQHYZQVLVRDCSN-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 142.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?

The IUPAC name of 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine (CID 161369882) is 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine.

What is the SMILES notation for 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?

The canonical SMILES for 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine is Cc1ccccc1C1=Nc2c(cccc2C(=O)Nc2nccs2)C1.Cc1ccccc1C1=Nc2c(cccc2C(=O)O)C1.Nc1nccs1.

What is the InChIKey of 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?

The InChIKey is VQHYZQVLVRDCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS.C16H13NO2.C3H4N2S/c1-12-5-2-3-7-14(12)16-11-13-6-4-8-15(17(13)21-16)18(23)22-19-20-9-10-24-19;1-10-5-2-3-7-12(10)14-9-11-6-4-8-13(16(18)19)15(11)17-14;4-3-5-1-2-6-3/h2-10H,11H2,1H3,(H,20,22,23);2-8H,9H2,1H3,(H,18,19);1-2H,(H2,4,5).

What are the key properties of 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?

2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine has a molecular weight of 684.85 g/mol, XLogP of 8.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine is sourced from PubChem (CID 161369882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).