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

C27H28ClNO2 — CID 164583294

IUPAC1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1=CCCCC1)=Cc1ccccc12
InChIInChI=1S/C27H28ClNO2/c28-21-10-6-11-22(18-21)29-27(25(30)31)15-13-26(14-16-27)23-12-5-4-9-20(23)17-24(26)19-7-2-1-3-8-19/h4-7,9-12,17-18,29H,1-3,8,13-16H2,(H,30,31)
InChIKeyFFFAQULOOQOPRR-UHFFFAOYSA-N
MW433.98 g/mol
LogP6.98
Rot. Bonds4

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

1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164583294) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164583294
Molecular FormulaC27H28ClNO2
Molecular Weight433.98 g/mol
Exact Mass433.18
IUPAC Name1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1=CCCCC1)=Cc1ccccc12
InChIInChI=1S/C27H28ClNO2/c28-21-10-6-11-22(18-21)29-27(25(30)31)15-13-26(14-16-27)23-12-5-4-9-20(23)17-24(26)19-7-2-1-3-8-19/h4-7,9-12,17-18,29H,1-3,8,13-16H2,(H,30,31)
InChIKeyFFFAQULOOQOPRR-UHFFFAOYSA-N
XLogP6.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 56.98
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'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164583294) is 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1=CCCCC1)=Cc1ccccc12.
What is the InChIKey of 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is FFFAQULOOQOPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO2/c28-21-10-6-11-22(18-21)29-27(25(30)31)15-13-26(14-16-27)23-12-5-4-9-20(23)17-24(26)19-7-2-1-3-8-19/h4-7,9-12,17-18,29H,1-3,8,13-16H2,(H,30,31).
What are the key properties of 1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 433.98 g/mol, XLogP of 6.98, 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'-(cyclohexen-1-yl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).