1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C24H28BrNO2 — CID 164581896

IUPAC1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCc1ccc(C)c2c1CC(C)C21CCC(Nc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C24H28BrNO2/c1-15-7-8-16(2)21-20(15)13-17(3)23(21)9-11-24(12-10-23,22(27)28)26-19-6-4-5-18(25)14-19/h4-8,14,17,26H,9-13H2,1-3H3,(H,27,28)
InChIKeyIBPFHRBHSGOEGU-UHFFFAOYSA-N
MW442.40 g/mol
LogP6.01
Rot. Bonds3

About 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164581896) has the molecular formula C24H28BrNO2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164581896
Molecular FormulaC24H28BrNO2
Molecular Weight442.40 g/mol
Exact Mass441.13
IUPAC Name1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCc1ccc(C)c2c1CC(C)C21CCC(Nc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C24H28BrNO2/c1-15-7-8-16(2)21-20(15)13-17(3)23(21)9-11-24(12-10-23,22(27)28)26-19-6-4-5-18(25)14-19/h4-8,14,17,26H,9-13H2,1-3H3,(H,27,28)
InChIKeyIBPFHRBHSGOEGU-UHFFFAOYSA-N
XLogP6.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918339
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583012
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993559
1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582846
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 164581875

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164581896) is 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is Cc1ccc(C)c2c1CC(C)C21CCC(Nc2cccc(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is IBPFHRBHSGOEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO2/c1-15-7-8-16(2)21-20(15)13-17(3)23(21)9-11-24(12-10-23,22(27)28)26-19-6-4-5-18(25)14-19/h4-8,14,17,26H,9-13H2,1-3H3,(H,27,28).
What are the key properties of 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 442.40 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromoanilino)-2,4,7-trimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164581896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).