2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C23H23BrClNO3 — CID 175770083

IUPAC2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESC[C@H](O)c1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(Br)=C2
InChIInChI=1S/C23H23BrClNO3/c1-14(27)15-5-6-16-12-20(24)22(19(16)11-15)7-9-23(10-8-22,21(28)29)26-18-4-2-3-17(25)13-18/h2-6,11-14,26-27H,7-10H2,1H3,(H,28,29)/t14-,22?,23?/m0/s1
InChIKeyRKOAVDLGFIXZRB-WVSTVCSASA-N
MW476.80 g/mol
LogP5.89
Rot. Bonds4

About 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 175770083) has the molecular formula C23H23BrClNO3 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID175770083
Molecular FormulaC23H23BrClNO3
Molecular Weight476.80 g/mol
Exact Mass475.05
IUPAC Name2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESC[C@H](O)c1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(Br)=C2
InChIInChI=1S/C23H23BrClNO3/c1-14(27)15-5-6-16-12-20(24)22(19(16)11-15)7-9-23(10-8-22,21(28)29)26-18-4-2-3-17(25)13-18/h2-6,11-14,26-27H,7-10H2,1H3,(H,28,29)/t14-,22?,23?/m0/s1
InChIKeyRKOAVDLGFIXZRB-WVSTVCSASA-N
XLogP5.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770061
6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid
CID 172710589
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 175770083) is 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is C[C@H](O)c1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)C(Br)=C2.
What is the InChIKey of 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is RKOAVDLGFIXZRB-WVSTVCSASA-N. The full InChI is InChI=1S/C23H23BrClNO3/c1-14(27)15-5-6-16-12-20(24)22(19(16)11-15)7-9-23(10-8-22,21(28)29)26-18-4-2-3-17(25)13-18/h2-6,11-14,26-27H,7-10H2,1H3,(H,28,29)/t14-,22?,23?/m0/s1.
What are the key properties of 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 476.80 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 175770083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).