(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C26H26BrNO2S — CID 171918339

About (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918339) has the molecular formula C26H26BrNO2S and a molecular weight of 496.47 g/mol. Its IUPAC name is (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918339
• Molecular Formula: C26H26BrNO2S
• Molecular Weight: 496.47 g/mol
• Exact Mass: 495.09
• IUPAC Name: (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: Cc1ccc([C@H]2Cc3ccccc3C23CCC(Nc2cccc(Br)c2)(C(=O)O)CC3)s1
• InChI: InChI=1S/C26H26BrNO2S/c1-17-9-10-23(31-17)22-15-18-5-2-3-8-21(18)25(22)11-13-26(14-12-25,24(29)30)28-20-7-4-6-19(27)16-20/h2-10,16,22,28H,11-15H2,1H3,(H,29,30)/t22-,25?,26?/m1/s1
• InChIKey: HUGSLSQIUVTBCJ-IKJWCUOUSA-N
• XLogP: 6.91
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918339) is (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is Cc1ccc([C@H]2Cc3ccccc3C23CCC(Nc2cccc(Br)c2)(C(=O)O)CC3)s1.

What is the InChIKey of (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is HUGSLSQIUVTBCJ-IKJWCUOUSA-N. The full InChI is InChI=1S/C26H26BrNO2S/c1-17-9-10-23(31-17)22-15-18-5-2-3-8-21(18)25(22)11-13-26(14-12-25,24(29)30)28-20-7-4-6-19(27)16-20/h2-10,16,22,28H,11-15H2,1H3,(H,29,30)/t22-,25?,26?/m1/s1.

What are the key properties of (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 496.47 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).