2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C20H18Br2N2O2 — CID 164582571

IUPAC2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cncc(Br)c2)CCC2(CC1)C(Br)=Cc1ccccc12
InChIInChI=1S/C20H18Br2N2O2/c21-14-10-15(12-23-11-14)24-20(18(25)26)7-5-19(6-8-20)16-4-2-1-3-13(16)9-17(19)22/h1-4,9-12,24H,5-8H2,(H,25,26)
InChIKeyLRTBKUPHLWZAOR-UHFFFAOYSA-N
MW478.18 g/mol
LogP5.34
Rot. Bonds3

About 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582571) has the molecular formula C20H18Br2N2O2 and a molecular weight of 478.18 g/mol. Its IUPAC name is 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582571
Molecular FormulaC20H18Br2N2O2
Molecular Weight478.18 g/mol
Exact Mass475.97
IUPAC Name2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cncc(Br)c2)CCC2(CC1)C(Br)=Cc1ccccc12
InChIInChI=1S/C20H18Br2N2O2/c21-14-10-15(12-23-11-14)24-20(18(25)26)7-5-19(6-8-20)16-4-2-1-3-13(16)9-17(19)22/h1-4,9-12,24H,5-8H2,(H,25,26)
InChIKeyLRTBKUPHLWZAOR-UHFFFAOYSA-N
XLogP5.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.18
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582360
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
1'-(3-bromoanilino)spiro[1,2-dihydroindole-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583012
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
1'-(3-bromoanilino)-2-(2-pyridin-3-ylethyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582846
[1-[(5-bromo-3-pyridinyl)amino]cyclopentyl]methanol
CID 90272593
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879
2-[(5-bromo-3-pyridinyl)amino]acetic acid;hydrochloride
CID 131877177
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582571) is 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cncc(Br)c2)CCC2(CC1)C(Br)=Cc1ccccc12.
What is the InChIKey of 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is LRTBKUPHLWZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O2/c21-14-10-15(12-23-11-14)24-20(18(25)26)7-5-19(6-8-20)16-4-2-1-3-13(16)9-17(19)22/h1-4,9-12,24H,5-8H2,(H,25,26).
What are the key properties of 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 478.18 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).