2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid

C18H26N2O3 — CID 71083722

IUPAC2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid
SMILESCOCCCn1nc(C)c2ccc(CC(C(=O)O)C(C)C)cc21
InChIInChI=1S/C18H26N2O3/c1-12(2)16(18(21)22)10-14-6-7-15-13(3)19-20(17(15)11-14)8-5-9-23-4/h6-7,11-12,16H,5,8-10H2,1-4H3,(H,21,22)
InChIKeyFRVHMMFTTFWJRD-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.28
Rot. Bonds8

About 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid

2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid (PubChem CID 71083722) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid
PubChem CID71083722
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid
SMILESCOCCCn1nc(C)c2ccc(CC(C(=O)O)C(C)C)cc21
InChIInChI=1S/C18H26N2O3/c1-12(2)16(18(21)22)10-14-6-7-15-13(3)19-20(17(15)11-14)8-5-9-23-4/h6-7,11-12,16H,5,8-10H2,1-4H3,(H,21,22)
InChIKeyFRVHMMFTTFWJRD-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid (CID 71083722) is 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid is COCCCn1nc(C)c2ccc(CC(C(=O)O)C(C)C)cc21.
What is the InChIKey of 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid?
The InChIKey is FRVHMMFTTFWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(2)16(18(21)22)10-14-6-7-15-13(3)19-20(17(15)11-14)8-5-9-23-4/h6-7,11-12,16H,5,8-10H2,1-4H3,(H,21,22).
What are the key properties of 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid?
2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxypropyl)-3-methylindazol-6-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 71083722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).