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

C16H15N3O3 — CID 67150827

IUPAC2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)[nH]n2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C16H15N3O3/c1-10-13(8-11-6-7-15(20)18-17-11)12-4-2-3-5-14(12)19(10)9-16(21)22/h2-7H,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyXQRCBPZZQKYSGV-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.71
Rot. Bonds4

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

2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid (PubChem CID 67150827) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid
PubChem CID67150827
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)[nH]n2)c2ccccc2n1CC(=O)O
InChIInChI=1S/C16H15N3O3/c1-10-13(8-11-6-7-15(20)18-17-11)12-4-2-3-5-14(12)19(10)9-16(21)22/h2-7H,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyXQRCBPZZQKYSGV-UHFFFAOYSA-N
XLogP1.71
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid (CID 67150827) is 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccc(=O)[nH]n2)c2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is XQRCBPZZQKYSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-13(8-11-6-7-15(20)18-17-11)12-4-2-3-5-14(12)19(10)9-16(21)22/h2-7H,8-9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid?
2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 297.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(6-oxo-1H-pyridazin-3-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67150827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).