methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate

C25H23FN4O3 — CID 118659771

IUPACmethyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H23FN4O3/c1-29(14-22(31)33-2)23(32)16-7-8-19-21(11-16)30(15-25(19)9-10-25)24-27-12-17(13-28-24)18-5-3-4-6-20(18)26/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyLYGKHHUQOACKSO-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate

methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate (PubChem CID 118659771) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate
PubChem CID118659771
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Namemethyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1
InChIInChI=1S/C25H23FN4O3/c1-29(14-22(31)33-2)23(32)16-7-8-19-21(11-16)30(15-25(19)9-10-25)24-27-12-17(13-28-24)18-5-3-4-6-20(18)26/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyLYGKHHUQOACKSO-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate (CID 118659771) is methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CC1.
What is the InChIKey of methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate?
The InChIKey is LYGKHHUQOACKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-29(14-22(31)33-2)23(32)16-7-8-19-21(11-16)30(15-25(19)9-10-25)24-27-12-17(13-28-24)18-5-3-4-6-20(18)26/h3-8,11-13H,9-10,14-15H2,1-2H3.
What are the key properties of methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate?
methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate has a molecular weight of 446.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbonyl]-methylamino]acetate is sourced from PubChem (CID 118659771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).