6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

C23H22FN3OS — CID 129295446

IUPAC6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1
InChIInChI=1S/C23H22FN3OS/c1-3-29-17-5-6-19-21(9-17)27(12-23(19)13-28-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3
InChIKeyDHFVJTOLNZHOCX-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.12
Rot. Bonds4

About 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129295446) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129295446
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1
InChIInChI=1S/C23H22FN3OS/c1-3-29-17-5-6-19-21(9-17)27(12-23(19)13-28-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3
InChIKeyDHFVJTOLNZHOCX-UHFFFAOYSA-N
XLogP5.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] 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 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129295446) is 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is CCSc1ccc2c(c1)N(c1ncc(-c3cc(C)ccc3F)cn1)CC21COC1.
What is the InChIKey of 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is DHFVJTOLNZHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-3-29-17-5-6-19-21(9-17)27(12-23(19)13-28-14-23)22-25-10-16(11-26-22)18-8-15(2)4-7-20(18)24/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 407.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129295446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).