1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid

C22H18FN3O2 — CID 118659747

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1
InChIInChI=1S/C22H18FN3O2/c23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,10-12H,3,8-9,13H2,(H,27,28)
InChIKeyLIOUOCIUIYTCBN-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.55
Rot. Bonds3

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid

1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid (PubChem CID 118659747) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid
PubChem CID118659747
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1
InChIInChI=1S/C22H18FN3O2/c23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,10-12H,3,8-9,13H2,(H,27,28)
InChIKeyLIOUOCIUIYTCBN-UHFFFAOYSA-N
XLogP4.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid (CID 118659747) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid?
The InChIKey is LIOUOCIUIYTCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,10-12H,3,8-9,13H2,(H,27,28).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid is sourced from PubChem (CID 118659747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).