2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

C20H27NO4 — CID 152857532

IUPAC2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24)
InChIKeyTWWGBPWLAMPCFF-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.63
Rot. Bonds8

About 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (PubChem CID 152857532) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
PubChem CID152857532
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24)
InChIKeyTWWGBPWLAMPCFF-UHFFFAOYSA-N
XLogP4.63
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.63
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 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The IUPAC name of 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (CID 152857532) is 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is CC(C)(C)OC(=O)CCCCCC(C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The InChIKey is TWWGBPWLAMPCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)25-18(22)12-6-4-5-10-15(19(23)24)16-13-21-17-11-8-7-9-14(16)17/h7-9,11,13,15,21H,4-6,10,12H2,1-3H3,(H,23,24).
What are the key properties of 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid has a molecular weight of 345.44 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is sourced from PubChem (CID 152857532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).