1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C28H29BrN2O2 — CID 164582846

About 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582846) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164582846
• Molecular Formula: C28H29BrN2O2
• Molecular Weight: 505.46 g/mol
• Exact Mass: 504.14
• IUPAC Name: 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: O=C(O)C1(Nc2cccc(Br)c2)CCC2(CC1)c1ccccc1CC2CCc1cccnc1
• InChI: InChI=1S/C28H29BrN2O2/c29-23-7-3-8-24(18-23)31-28(26(32)33)14-12-27(13-15-28)22(11-10-20-5-4-16-30-19-20)17-21-6-1-2-9-25(21)27/h1-9,16,18-19,22,31H,10-15,17H2,(H,32,33)
• InChIKey: OMGCMPYGEKUSQL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582846) is 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Br)c2)CCC2(CC1)c1ccccc1CC2CCc1cccnc1.

What is the InChIKey of 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is OMGCMPYGEKUSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c29-23-7-3-8-24(18-23)31-28(26(32)33)14-12-27(13-15-28)22(11-10-20-5-4-16-30-19-20)17-21-6-1-2-9-25(21)27/h1-9,16,18-19,22,31H,10-15,17H2,(H,32,33).

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

1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 505.46 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).