6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid

C18H26N2O3 — CID 68974753

IUPAC6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid
SMILESCOCCCC(c1ccc2c(C)[nH]nc2c1)C(C(=O)O)C(C)C
InChIInChI=1S/C18H26N2O3/c1-11(2)17(18(21)22)15(6-5-9-23-4)13-7-8-14-12(3)19-20-16(14)10-13/h7-8,10-11,15,17H,5-6,9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPPTURXKURBTUTH-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.74
Rot. Bonds8

About 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid

6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid (PubChem CID 68974753) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid
PubChem CID68974753
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid
SMILESCOCCCC(c1ccc2c(C)[nH]nc2c1)C(C(=O)O)C(C)C
InChIInChI=1S/C18H26N2O3/c1-11(2)17(18(21)22)15(6-5-9-23-4)13-7-8-14-12(3)19-20-16(14)10-13/h7-8,10-11,15,17H,5-6,9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPPTURXKURBTUTH-UHFFFAOYSA-N
XLogP3.74
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid?
The IUPAC name of 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid (CID 68974753) is 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid?
The canonical SMILES for 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid is COCCCC(c1ccc2c(C)[nH]nc2c1)C(C(=O)O)C(C)C.
What is the InChIKey of 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid?
The InChIKey is PPTURXKURBTUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11(2)17(18(21)22)15(6-5-9-23-4)13-7-8-14-12(3)19-20-16(14)10-13/h7-8,10-11,15,17H,5-6,9H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid?
6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(3-methyl-2H-indazol-6-yl)-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 68974753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).