2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid

C16H15N3O4 — CID 67150911

IUPAC2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1ccc(=O)[nH]n1)c(C)n2CC(=O)O
InChIInChI=1S/C16H15N3O4/c1-9-16(12-4-6-14(20)18-17-12)11-7-10(23-2)3-5-13(11)19(9)8-15(21)22/h3-7H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWFGDAWIUITUIKN-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.79
Rot. Bonds4

About 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid

2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid (PubChem CID 67150911) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid
PubChem CID67150911
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1ccc(=O)[nH]n1)c(C)n2CC(=O)O
InChIInChI=1S/C16H15N3O4/c1-9-16(12-4-6-14(20)18-17-12)11-7-10(23-2)3-5-13(11)19(9)8-15(21)22/h3-7H,8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyWFGDAWIUITUIKN-UHFFFAOYSA-N
XLogP1.79
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid (CID 67150911) is 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid is COc1ccc2c(c1)c(-c1ccc(=O)[nH]n1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid?
The InChIKey is WFGDAWIUITUIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-9-16(12-4-6-14(20)18-17-12)11-7-10(23-2)3-5-13(11)19(9)8-15(21)22/h3-7H,8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid?
2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid has a molecular weight of 313.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-3-(6-oxo-1H-pyridazin-3-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 67150911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).