1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C22H22ClNO2 — CID 164582037

IUPAC1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCC1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C22H22ClNO2/c1-15-13-16-5-2-3-8-19(16)21(15)9-11-22(12-10-21,20(25)26)24-18-7-4-6-17(23)14-18/h2-8,13-14,24H,9-12H2,1H3,(H,25,26)
InChIKeyXNFXTPKNCNHJLT-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.50
Rot. Bonds3

About 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582037) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582037
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCC1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C22H22ClNO2/c1-15-13-16-5-2-3-8-19(16)21(15)9-11-22(12-10-21,20(25)26)24-18-7-4-6-17(23)14-18/h2-8,13-14,24H,9-12H2,1H3,(H,25,26)
InChIKeyXNFXTPKNCNHJLT-UHFFFAOYSA-N
XLogP5.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582037) is 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is CC1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is XNFXTPKNCNHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-15-13-16-5-2-3-8-19(16)21(15)9-11-22(12-10-21,20(25)26)24-18-7-4-6-17(23)14-18/h2-8,13-14,24H,9-12H2,1H3,(H,25,26).
What are the key properties of 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 367.88 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).