2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol

C24H24FN3O — CID 129309407

IUPAC2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol
SMILESCCC(C)(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O/c1-3-23(2,29)17-8-9-19-21(12-17)28(15-24(19)10-11-24)22-26-13-16(14-27-22)18-6-4-5-7-20(18)25/h4-9,12-14,29H,3,10-11,15H2,1-2H3
InChIKeyKJRXMWOSTPXNCQ-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.08
Rot. Bonds4

About 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol

2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol (PubChem CID 129309407) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol.

Molecular Properties

Compound Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol
PubChem CID129309407
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol
SMILESCCC(C)(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O/c1-3-23(2,29)17-8-9-19-21(12-17)28(15-24(19)10-11-24)22-26-13-16(14-27-22)18-6-4-5-7-20(18)25/h4-9,12-14,29H,3,10-11,15H2,1-2H3
InChIKeyKJRXMWOSTPXNCQ-UHFFFAOYSA-N
XLogP5.08
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol?
The IUPAC name of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol (CID 129309407) is 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol.
What is the SMILES notation for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol?
The canonical SMILES for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol is CCC(C)(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol?
The InChIKey is KJRXMWOSTPXNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-3-23(2,29)17-8-9-19-21(12-17)28(15-24(19)10-11-24)22-26-13-16(14-27-22)18-6-4-5-7-20(18)25/h4-9,12-14,29H,3,10-11,15H2,1-2H3.
What are the key properties of 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol?
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol has a molecular weight of 389.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butan-2-ol is sourced from PubChem (CID 129309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).