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

C25H26ClNO2 — CID 164582761

IUPAC1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CCC1)=Cc1ccccc12
InChIInChI=1S/C25H26ClNO2/c26-19-8-4-9-20(16-19)27-25(23(28)29)13-11-24(12-14-25)21-10-2-1-5-18(21)15-22(24)17-6-3-7-17/h1-2,4-5,8-10,15-17,27H,3,6-7,11-14H2,(H,28,29)
InChIKeyCBOXBNYLVGHHLH-UHFFFAOYSA-N
MW407.94 g/mol
LogP6.28
Rot. Bonds4

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

1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164582761) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164582761
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CCC1)=Cc1ccccc12
InChIInChI=1S/C25H26ClNO2/c26-19-8-4-9-20(16-19)27-25(23(28)29)13-11-24(12-14-25)21-10-2-1-5-18(21)15-22(24)17-6-3-7-17/h1-2,4-5,8-10,15-17,27H,3,6-7,11-14H2,(H,28,29)
InChIKeyCBOXBNYLVGHHLH-UHFFFAOYSA-N
XLogP6.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
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)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164582761) is 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CCC1)=Cc1ccccc12.
What is the InChIKey of 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is CBOXBNYLVGHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2/c26-19-8-4-9-20(16-19)27-25(23(28)29)13-11-24(12-14-25)21-10-2-1-5-18(21)15-22(24)17-6-3-7-17/h1-2,4-5,8-10,15-17,27H,3,6-7,11-14H2,(H,28,29).
What are the key properties of 1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 407.94 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)-2'-cyclobutylspiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).