[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate

C26H25FN4O4 — CID 118668734

IUPAC[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H25FN4O4/c1-16(33)35-19-4-6-22(27)20(12-19)18-13-28-25(29-14-18)31-15-26(7-8-26)21-5-3-17(11-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,32H,7-10,15H2,1-2H3
InChIKeyHXKJUXAEDBAQAF-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.46
Rot. Bonds6

About [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate

[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate (PubChem CID 118668734) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate
PubChem CID118668734
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1
InChIInChI=1S/C26H25FN4O4/c1-16(33)35-19-4-6-22(27)20(12-19)18-13-28-25(29-14-18)31-15-26(7-8-26)21-5-3-17(11-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,32H,7-10,15H2,1-2H3
InChIKeyHXKJUXAEDBAQAF-UHFFFAOYSA-N
XLogP3.46
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate?
The IUPAC name of [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate (CID 118668734) is [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate.
What is the SMILES notation for [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate?
The canonical SMILES for [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate is CC(=O)Oc1ccc(F)c(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N(C)CCO)cc43)nc2)c1.
What is the InChIKey of [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate?
The InChIKey is HXKJUXAEDBAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-16(33)35-19-4-6-22(27)20(12-19)18-13-28-25(29-14-18)31-15-26(7-8-26)21-5-3-17(11-23(21)31)24(34)30(2)9-10-32/h3-6,11-14,32H,7-10,15H2,1-2H3.
What are the key properties of [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate?
[4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate has a molecular weight of 476.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[2-[6-[2-hydroxyethyl(methyl)carbamoyl]spiro[2H-indole-3,1'-cyclopropane]-1-yl]pyrimidin-5-yl]phenyl] acetate is sourced from PubChem (CID 118668734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).