methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate

C24H21ClFN5O3 — CID 59354193

IUPACmethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2[nH]1
InChIInChI=1S/C24H21ClFN5O3/c1-33-23(32)21-11-15-3-2-14(10-20(15)29-21)17-13-27-24(28-16-4-5-19(26)18(25)12-16)30-22(17)31-6-8-34-9-7-31/h2-5,10-13,29H,6-9H2,1H3,(H,27,28,30)
InChIKeyDYXIRICRYXPDAR-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.78
Rot. Bonds5

About methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate

methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate (PubChem CID 59354193) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate
PubChem CID59354193
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2[nH]1
InChIInChI=1S/C24H21ClFN5O3/c1-33-23(32)21-11-15-3-2-14(10-20(15)29-21)17-13-27-24(28-16-4-5-19(26)18(25)12-16)30-22(17)31-6-8-34-9-7-31/h2-5,10-13,29H,6-9H2,1H3,(H,27,28,30)
InChIKeyDYXIRICRYXPDAR-UHFFFAOYSA-N
XLogP4.78
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate (CID 59354193) is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3N3CCOCC3)cc2[nH]1.
What is the InChIKey of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate?
The InChIKey is DYXIRICRYXPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-33-23(32)21-11-15-3-2-14(10-20(15)29-21)17-13-27-24(28-16-4-5-19(26)18(25)12-16)30-22(17)31-6-8-34-9-7-31/h2-5,10-13,29H,6-9H2,1H3,(H,27,28,30).
What are the key properties of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate?
methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate has a molecular weight of 481.92 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 59354193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).