(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate

C23H19FN4O4 — CID 91191715

IUPAC(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOc1ccc2c(c1)c(C(N)=O)c(C)n2OC(=O)c1cnc(-c2cccc(F)c2)nc1C
InChIInChI=1S/C23H19FN4O4/c1-12-18(11-26-22(27-12)14-5-4-6-15(24)9-14)23(30)32-28-13(2)20(21(25)29)17-10-16(31-3)7-8-19(17)28/h4-11H,1-3H3,(H2,25,29)
InChIKeyZUFQXVJCQBCYFJ-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.23
Rot. Bonds5

About (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate

(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate (PubChem CID 91191715) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
PubChem CID91191715
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOc1ccc2c(c1)c(C(N)=O)c(C)n2OC(=O)c1cnc(-c2cccc(F)c2)nc1C
InChIInChI=1S/C23H19FN4O4/c1-12-18(11-26-22(27-12)14-5-4-6-15(24)9-14)23(30)32-28-13(2)20(21(25)29)17-10-16(31-3)7-8-19(17)28/h4-11H,1-3H3,(H2,25,29)
InChIKeyZUFQXVJCQBCYFJ-UHFFFAOYSA-N
XLogP3.23
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate (CID 91191715) is (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate is COc1ccc2c(c1)c(C(N)=O)c(C)n2OC(=O)c1cnc(-c2cccc(F)c2)nc1C.
What is the InChIKey of (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZUFQXVJCQBCYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-12-18(11-26-22(27-12)14-5-4-6-15(24)9-14)23(30)32-28-13(2)20(21(25)29)17-10-16(31-3)7-8-19(17)28/h4-11H,1-3H3,(H2,25,29).
What are the key properties of (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
(3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 434.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-5-methoxy-2-methylindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 91191715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).