1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol

C24H24FN3O2 — CID 129309471

IUPAC1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol
SMILESOCCCC(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O2/c25-20-5-2-1-4-18(20)17-13-26-23(27-14-17)28-15-24(9-10-24)19-8-7-16(12-21(19)28)22(30)6-3-11-29/h1-2,4-5,7-8,12-14,22,29-30H,3,6,9-11,15H2
InChIKeyXOEXMDSRFOATHI-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.27
Rot. Bonds6

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

1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol (PubChem CID 129309471) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol.

Molecular Properties

Compound Name1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol
PubChem CID129309471
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol
SMILESOCCCC(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C24H24FN3O2/c25-20-5-2-1-4-18(20)17-13-26-23(27-14-17)28-15-24(9-10-24)19-8-7-16(12-21(19)28)22(30)6-3-11-29/h1-2,4-5,7-8,12-14,22,29-30H,3,6,9-11,15H2
InChIKeyXOEXMDSRFOATHI-UHFFFAOYSA-N
XLogP4.27
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol?
The IUPAC name of 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol (CID 129309471) is 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol.
What is the SMILES notation for 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol?
The canonical SMILES for 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol is OCCCC(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol?
The InChIKey is XOEXMDSRFOATHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c25-20-5-2-1-4-18(20)17-13-26-23(27-14-17)28-15-24(9-10-24)19-8-7-16(12-21(19)28)22(30)6-3-11-29/h1-2,4-5,7-8,12-14,22,29-30H,3,6,9-11,15H2.
What are the key properties of 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol?
1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol has a molecular weight of 405.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]butane-1,4-diol is sourced from PubChem (CID 129309471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).