1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C21H20ClNO2 — CID 164582969

IUPAC1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C21H20ClNO2/c22-16-5-3-6-17(14-16)23-21(19(24)25)12-10-20(11-13-21)9-8-15-4-1-2-7-18(15)20/h1-9,14,23H,10-13H2,(H,24,25)
InChIKeyQLDRLJWPGJEOQR-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.11
Rot. Bonds3

About 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582969) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582969
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C21H20ClNO2/c22-16-5-3-6-17(14-16)23-21(19(24)25)12-10-20(11-13-21)9-8-15-4-1-2-7-18(15)20/h1-9,14,23H,10-13H2,(H,24,25)
InChIKeyQLDRLJWPGJEOQR-UHFFFAOYSA-N
XLogP5.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582969) is 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is QLDRLJWPGJEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-16-5-3-6-17(14-16)23-21(19(24)25)12-10-20(11-13-21)9-8-15-4-1-2-7-18(15)20/h1-9,14,23H,10-13H2,(H,24,25).
What are the key properties of 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 353.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).