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

C21H23BrN2O2 — CID 164582584

IUPAC1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCN1CC2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C21H23BrN2O2/c1-24-14-20(17-7-2-3-8-18(17)24)9-11-21(12-10-20,19(25)26)23-16-6-4-5-15(22)13-16/h2-8,13,23H,9-12,14H2,1H3,(H,25,26)
InChIKeyKNOJGCJEXLVDIQ-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.65
Rot. Bonds3

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

1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582584) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582584
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCN1CC2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C21H23BrN2O2/c1-24-14-20(17-7-2-3-8-18(17)24)9-11-21(12-10-20,19(25)26)23-16-6-4-5-15(22)13-16/h2-8,13,23H,9-12,14H2,1H3,(H,25,26)
InChIKeyKNOJGCJEXLVDIQ-UHFFFAOYSA-N
XLogP4.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582584) is 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is CN1CC2(CCC(Nc3cccc(Br)c3)(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is KNOJGCJEXLVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-24-14-20(17-7-2-3-8-18(17)24)9-11-21(12-10-20,19(25)26)23-16-6-4-5-15(22)13-16/h2-8,13,23H,9-12,14H2,1H3,(H,25,26).
What are the key properties of 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 415.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromoanilino)-1-methylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).