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

C24H26ClNO2 — CID 164582528

IUPAC1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCCC1=C(C)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H26ClNO2/c1-3-19-16(2)23(21-10-5-4-9-20(19)21)11-13-24(14-12-23,22(27)28)26-18-8-6-7-17(25)15-18/h4-10,15,26H,3,11-14H2,1-2H3,(H,27,28)
InChIKeyWSLXZQZFGIPJRX-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.28
Rot. Bonds4

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

1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582528) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582528
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCCC1=C(C)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C24H26ClNO2/c1-3-19-16(2)23(21-10-5-4-9-20(19)21)11-13-24(14-12-23,22(27)28)26-18-8-6-7-17(25)15-18/h4-10,15,26H,3,11-14H2,1-2H3,(H,27,28)
InChIKeyWSLXZQZFGIPJRX-UHFFFAOYSA-N
XLogP6.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582528) is 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is CCC1=C(C)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is WSLXZQZFGIPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-3-19-16(2)23(21-10-5-4-9-20(19)21)11-13-24(14-12-23,22(27)28)26-18-8-6-7-17(25)15-18/h4-10,15,26H,3,11-14H2,1-2H3,(H,27,28).
What are the key properties of 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 395.93 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-3'-ethyl-2'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).