1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]

C23H22FN3OS — CID 129283503

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]
SMILESCC(C)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C23H22FN3OS/c1-15(2)29(28)17-7-8-19-21(11-17)27(14-23(19)9-10-23)22-25-12-16(13-26-22)18-5-3-4-6-20(18)24/h3-8,11-13,15H,9-10,14H2,1-2H3
InChIKeyBNGQVEBZEVDZBQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.98
Rot. Bonds4

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane] (PubChem CID 129283503) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane].

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]
PubChem CID129283503
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]
SMILESCC(C)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C23H22FN3OS/c1-15(2)29(28)17-7-8-19-21(11-17)27(14-23(19)9-10-23)22-25-12-16(13-26-22)18-5-3-4-6-20(18)24/h3-8,11-13,15H,9-10,14H2,1-2H3
InChIKeyBNGQVEBZEVDZBQ-UHFFFAOYSA-N
XLogP4.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane] (CID 129283503) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane].
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane] is CC(C)S(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]?
The InChIKey is BNGQVEBZEVDZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-15(2)29(28)17-7-8-19-21(11-17)27(14-23(19)9-10-23)22-25-12-16(13-26-22)18-5-3-4-6-20(18)24/h3-8,11-13,15H,9-10,14H2,1-2H3.
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane]?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane] has a molecular weight of 407.51 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-6-propan-2-ylsulfinylspiro[2H-indole-3,1'-cyclopropane] is sourced from PubChem (CID 129283503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).