1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid

C22H25NO3 — CID 102004345

IUPAC1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid
SMILESCC(C)COc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C(C)C
InChIInChI=1S/C22H25NO3/c1-14(2)13-26-21-12-18(6-7-19(21)15(3)4)23-10-9-16-11-17(22(24)25)5-8-20(16)23/h5-12,14-15H,13H2,1-4H3,(H,24,25)
InChIKeyKOTZOBRMXBKPQU-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.49
Rot. Bonds6

About 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid

1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid (PubChem CID 102004345) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid
PubChem CID102004345
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid
SMILESCC(C)COc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C(C)C
InChIInChI=1S/C22H25NO3/c1-14(2)13-26-21-12-18(6-7-19(21)15(3)4)23-10-9-16-11-17(22(24)25)5-8-20(16)23/h5-12,14-15H,13H2,1-4H3,(H,24,25)
InChIKeyKOTZOBRMXBKPQU-UHFFFAOYSA-N
XLogP5.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid (CID 102004345) is 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid is CC(C)COc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C(C)C.
What is the InChIKey of 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid?
The InChIKey is KOTZOBRMXBKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(2)13-26-21-12-18(6-7-19(21)15(3)4)23-10-9-16-11-17(22(24)25)5-8-20(16)23/h5-12,14-15H,13H2,1-4H3,(H,24,25).
What are the key properties of 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid?
1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)-4-propan-2-ylphenyl]indole-5-carboxylic acid is sourced from PubChem (CID 102004345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).