2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid

C18H17N3O4 — CID 126622184

IUPAC2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O
InChIInChI=1S/C18H17N3O4/c1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12/h4-8H,9H2,1-3H3,(H,23,24)
InChIKeyIZVSRIACLAHDMG-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.70
Rot. Bonds5

About 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid

2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid (PubChem CID 126622184) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
PubChem CID126622184
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O
InChIInChI=1S/C18H17N3O4/c1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12/h4-8H,9H2,1-3H3,(H,23,24)
InChIKeyIZVSRIACLAHDMG-UHFFFAOYSA-N
XLogP2.70
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid (CID 126622184) is 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid is COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)O.
What is the InChIKey of 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid?
The InChIKey is IZVSRIACLAHDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-10(22)15-8-21(9-18(23)24)16-5-17(25-3)13(4-14(15)16)12-6-19-11(2)20-7-12/h4-8H,9H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid?
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 126622184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).