1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

C29H31BrN2O2 — CID 175502003

About 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 175502003) has the molecular formula C29H31BrN2O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 175502003
• Molecular Formula: C29H31BrN2O2
• Molecular Weight: 519.48 g/mol
• Exact Mass: 518.16
• IUPAC Name: 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CN1CC2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2CCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H31BrN2O2/c1-32-20-28(25-12-5-6-13-26(25)32)16-17-29(27(33)34,31-24-11-7-10-23(30)18-24)19-22(28)15-14-21-8-3-2-4-9-21/h2-13,18,22,31H,14-17,19-20H2,1H3,(H,33,34)
• InChIKey: RJAWLROELRYIKM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (CID 175502003) is 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is CN1CC2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2CCc2ccccc2)c2ccccc21.

What is the InChIKey of 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is RJAWLROELRYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O2/c1-32-20-28(25-12-5-6-13-26(25)32)16-17-29(27(33)34,31-24-11-7-10-23(30)18-24)19-22(28)15-14-21-8-3-2-4-9-21/h2-13,18,22,31H,14-17,19-20H2,1H3,(H,33,34).

What are the key properties of 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 519.48 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-bromoanilino)-1-methyl-3'-(2-phenylethyl)spiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 175502003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).