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

C22H25BrN2O2 — CID 164582991

IUPAC1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCC1N(C)c2ccccc2C12CCC(Nc1cccc(Br)c1)(C(=O)O)CC2
InChIInChI=1S/C22H25BrN2O2/c1-15-21(18-8-3-4-9-19(18)25(15)2)10-12-22(13-11-21,20(26)27)24-17-7-5-6-16(23)14-17/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,27)
InChIKeyMBOSXUTUGYJVET-UHFFFAOYSA-N
MW429.36 g/mol
LogP5.03
Rot. Bonds3

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

1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582991) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582991
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCC1N(C)c2ccccc2C12CCC(Nc1cccc(Br)c1)(C(=O)O)CC2
InChIInChI=1S/C22H25BrN2O2/c1-15-21(18-8-3-4-9-19(18)25(15)2)10-12-22(13-11-21,20(26)27)24-17-7-5-6-16(23)14-17/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,27)
InChIKeyMBOSXUTUGYJVET-UHFFFAOYSA-N
XLogP5.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582991) is 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is CC1N(C)c2ccccc2C12CCC(Nc1cccc(Br)c1)(C(=O)O)CC2.
What is the InChIKey of 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is MBOSXUTUGYJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-15-21(18-8-3-4-9-19(18)25(15)2)10-12-22(13-11-21,20(26)27)24-17-7-5-6-16(23)14-17/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,27).
What are the key properties of 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 429.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromoanilino)-1,2-dimethylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).