[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate

C31H32FN5O5 — CID 24824653

IUPAC[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)c5ccc(CN6CCOCC6)cc5)c(C)c34)ccc2[nH]1
InChIInChI=1S/C31H32FN5O5/c1-19-14-24-25(35-19)8-9-26(28(24)32)42-30-29-21(3)27(16-37(29)34-18-33-30)40-17-20(2)41-31(38)23-6-4-22(5-7-23)15-36-10-12-39-13-11-36/h4-9,14,16,18,20,35H,10-13,15,17H2,1-3H3/t20-/m1/s1
InChIKeyGXDXMFULVFXRPT-HXUWFJFHSA-N
MW573.63 g/mol
LogP5.22
Rot. Bonds9

About [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate

[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 24824653) has the molecular formula C31H32FN5O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
PubChem CID24824653
Molecular FormulaC31H32FN5O5
Molecular Weight573.63 g/mol
Exact Mass573.24
IUPAC Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)c5ccc(CN6CCOCC6)cc5)c(C)c34)ccc2[nH]1
InChIInChI=1S/C31H32FN5O5/c1-19-14-24-25(35-19)8-9-26(28(24)32)42-30-29-21(3)27(16-37(29)34-18-33-30)40-17-20(2)41-31(38)23-6-4-22(5-7-23)15-36-10-12-39-13-11-36/h4-9,14,16,18,20,35H,10-13,15,17H2,1-3H3/t20-/m1/s1
InChIKeyGXDXMFULVFXRPT-HXUWFJFHSA-N
XLogP5.22
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate (CID 24824653) is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate is Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)c5ccc(CN6CCOCC6)cc5)c(C)c34)ccc2[nH]1.
What is the InChIKey of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is GXDXMFULVFXRPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32FN5O5/c1-19-14-24-25(35-19)8-9-26(28(24)32)42-30-29-21(3)27(16-37(29)34-18-33-30)40-17-20(2)41-31(38)23-6-4-22(5-7-23)15-36-10-12-39-13-11-36/h4-9,14,16,18,20,35H,10-13,15,17H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate?
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 573.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 24824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).