1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid

C22H18FN3O3 — CID 118666121

IUPAC1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid
SMILESCCc1ccc(F)c(-c2cnc(-n3cc(CO)c4ccc(C(=O)O)cc43)nc2)c1
InChIInChI=1S/C22H18FN3O3/c1-2-13-3-6-19(23)18(7-13)15-9-24-22(25-10-15)26-11-16(12-27)17-5-4-14(21(28)29)8-20(17)26/h3-11,27H,2,12H2,1H3,(H,28,29)
InChIKeyFSYIWWBGLDOUGA-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.98
Rot. Bonds5

About 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid

1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid (PubChem CID 118666121) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid
PubChem CID118666121
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid
SMILESCCc1ccc(F)c(-c2cnc(-n3cc(CO)c4ccc(C(=O)O)cc43)nc2)c1
InChIInChI=1S/C22H18FN3O3/c1-2-13-3-6-19(23)18(7-13)15-9-24-22(25-10-15)26-11-16(12-27)17-5-4-14(21(28)29)8-20(17)26/h3-11,27H,2,12H2,1H3,(H,28,29)
InChIKeyFSYIWWBGLDOUGA-UHFFFAOYSA-N
XLogP3.98
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid (CID 118666121) is 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid is CCc1ccc(F)c(-c2cnc(-n3cc(CO)c4ccc(C(=O)O)cc43)nc2)c1.
What is the InChIKey of 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid?
The InChIKey is FSYIWWBGLDOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-2-13-3-6-19(23)18(7-13)15-9-24-22(25-10-15)26-11-16(12-27)17-5-4-14(21(28)29)8-20(17)26/h3-11,27H,2,12H2,1H3,(H,28,29).
What are the key properties of 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid?
1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 118666121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).