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

C22H17FN4O4 — CID 90946247

IUPAC(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2OC(=O)c1cnc(-c2cccc(F)c2)nc1C
InChIInChI=1S/C22H17FN4O4/c1-12-17(10-25-21(26-12)13-4-3-5-14(23)8-13)22(29)31-27-11-18(20(24)28)16-9-15(30-2)6-7-19(16)27/h3-11H,1-2H3,(H2,24,28)
InChIKeyPAZSBZIUXSJHSG-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.92
Rot. Bonds5

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

(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate (PubChem CID 90946247) has the molecular formula C22H17FN4O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
PubChem CID90946247
Molecular FormulaC22H17FN4O4
Molecular Weight420.40 g/mol
Exact Mass420.12
IUPAC Name(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2OC(=O)c1cnc(-c2cccc(F)c2)nc1C
InChIInChI=1S/C22H17FN4O4/c1-12-17(10-25-21(26-12)13-4-3-5-14(23)8-13)22(29)31-27-11-18(20(24)28)16-9-15(30-2)6-7-19(16)27/h3-11H,1-2H3,(H2,24,28)
InChIKeyPAZSBZIUXSJHSG-UHFFFAOYSA-N
XLogP2.92
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate (CID 90946247) is (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate is COc1ccc2c(c1)c(C(N)=O)cn2OC(=O)c1cnc(-c2cccc(F)c2)nc1C.
What is the InChIKey of (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is PAZSBZIUXSJHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4/c1-12-17(10-25-21(26-12)13-4-3-5-14(23)8-13)22(29)31-27-11-18(20(24)28)16-9-15(30-2)6-7-19(16)27/h3-11H,1-2H3,(H2,24,28).
What are the key properties of (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 90946247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).