1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

C21H16FN3O2 — CID 129295550

IUPAC1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3)cn1)CC21COC1
InChIInChI=1S/C21H16FN3O2/c22-17-4-2-15(3-5-17)16-8-23-20(24-9-16)25-11-21(12-27-13-21)18-6-1-14(10-26)7-19(18)25/h1-10H,11-13H2
InChIKeyKITNOHDSERMESP-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.51
Rot. Bonds3

About 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (PubChem CID 129295550) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
PubChem CID129295550
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3)cn1)CC21COC1
InChIInChI=1S/C21H16FN3O2/c22-17-4-2-15(3-5-17)16-8-23-20(24-9-16)25-11-21(12-27-13-21)18-6-1-14(10-26)7-19(18)25/h1-10H,11-13H2
InChIKeyKITNOHDSERMESP-UHFFFAOYSA-N
XLogP3.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 118659759
[1-[5-(2,6-Difluoro-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659763
methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate
CID 118659771
1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659783
[1-[5-(1-Fluorophenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-pyrrolidin-1-yl-methanone
CID 118659786
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 118659789
1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659795
1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659797
[1-[5-(2-Fluorophenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659799
[1-[5-(3,4-Difluoro-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659808
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118659823
1-[5-(5-amino-2-fluorophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659836

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The IUPAC name of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (CID 129295550) is 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.
What is the SMILES notation for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The canonical SMILES for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is O=Cc1ccc2c(c1)N(c1ncc(-c3ccc(F)cc3)cn1)CC21COC1.
What is the InChIKey of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The InChIKey is KITNOHDSERMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-17-4-2-15(3-5-17)16-8-23-20(24-9-16)25-11-21(12-27-13-21)18-6-1-14(10-26)7-19(18)25/h1-10H,11-13H2.
What are the key properties of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde has a molecular weight of 361.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is sourced from PubChem (CID 129295550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).