1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C29H28BrNO4 — CID 164582360

IUPAC1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCOc1cc(OC)cc(C2=Cc3ccccc3C23CCC(Nc2cccc(Br)c2)(C(=O)O)CC3)c1
InChIInChI=1S/C29H28BrNO4/c1-34-23-14-20(15-24(18-23)35-2)26-16-19-6-3-4-9-25(19)28(26)10-12-29(13-11-28,27(32)33)31-22-8-5-7-21(30)17-22/h3-9,14-18,31H,10-13H2,1-2H3,(H,32,33)
InChIKeyASDMORJSBFNBFI-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.77
Rot. Bonds6

About 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582360) has the molecular formula C29H28BrNO4 and a molecular weight of 534.45 g/mol. Its IUPAC name is 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582360
Molecular FormulaC29H28BrNO4
Molecular Weight534.45 g/mol
Exact Mass533.12
IUPAC Name1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCOc1cc(OC)cc(C2=Cc3ccccc3C23CCC(Nc2cccc(Br)c2)(C(=O)O)CC3)c1
InChIInChI=1S/C29H28BrNO4/c1-34-23-14-20(15-24(18-23)35-2)26-16-19-6-3-4-9-25(19)28(26)10-12-29(13-11-28,27(32)33)31-22-8-5-7-21(30)17-22/h3-9,14-18,31H,10-13H2,1-2H3,(H,32,33)
InChIKeyASDMORJSBFNBFI-UHFFFAOYSA-N
XLogP6.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid with MolForge

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Related Compounds

methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582571
1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583012
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918339
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 164581875
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
CID 60993146
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582360) is 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is COc1cc(OC)cc(C2=Cc3ccccc3C23CCC(Nc2cccc(Br)c2)(C(=O)O)CC3)c1.
What is the InChIKey of 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is ASDMORJSBFNBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO4/c1-34-23-14-20(15-24(18-23)35-2)26-16-19-6-3-4-9-25(19)28(26)10-12-29(13-11-28,27(32)33)31-22-8-5-7-21(30)17-22/h3-9,14-18,31H,10-13H2,1-2H3,(H,32,33).
What are the key properties of 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 534.45 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).