1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid

C21H20FNO3 — CID 97407712

IUPAC1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCCCC1)CN2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H20FNO3/c22-16-6-4-5-14(11-16)19(24)23-13-21(9-2-1-3-10-21)17-12-15(20(25)26)7-8-18(17)23/h4-8,11-12H,1-3,9-10,13H2,(H,25,26)
InChIKeyKCXKHZWWPNRLCD-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.39
Rot. Bonds2

About 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid

1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid (PubChem CID 97407712) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
PubChem CID97407712
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1(CCCCC1)CN2C(=O)c1cccc(F)c1
InChIInChI=1S/C21H20FNO3/c22-16-6-4-5-14(11-16)19(24)23-13-21(9-2-1-3-10-21)17-12-15(20(25)26)7-8-18(17)23/h4-8,11-12H,1-3,9-10,13H2,(H,25,26)
InChIKeyKCXKHZWWPNRLCD-UHFFFAOYSA-N
XLogP4.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The IUPAC name of 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid (CID 97407712) is 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid.
What is the SMILES notation for 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The canonical SMILES for 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C1(CCCCC1)CN2C(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
The InChIKey is KCXKHZWWPNRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-16-6-4-5-14(11-16)19(24)23-13-21(9-2-1-3-10-21)17-12-15(20(25)26)7-8-18(17)23/h4-8,11-12H,1-3,9-10,13H2,(H,25,26).
What are the key properties of 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid?
1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid has a molecular weight of 353.39 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid is sourced from PubChem (CID 97407712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).