1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid

C16H21NO3 — CID 117177475

IUPAC1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
SMILESCC(C)OCc1cc2cc(C(=O)O)ccc2n1C(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)17-14(9-20-11(3)4)8-13-7-12(16(18)19)5-6-15(13)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyOGXMAXWMHVYUCT-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.85
Rot. Bonds5

About 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid

1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid (PubChem CID 117177475) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
PubChem CID117177475
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
SMILESCC(C)OCc1cc2cc(C(=O)O)ccc2n1C(C)C
InChIInChI=1S/C16H21NO3/c1-10(2)17-14(9-20-11(3)4)8-13-7-12(16(18)19)5-6-15(13)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyOGXMAXWMHVYUCT-UHFFFAOYSA-N
XLogP3.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid (CID 117177475) is 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid is CC(C)OCc1cc2cc(C(=O)O)ccc2n1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid?
The InChIKey is OGXMAXWMHVYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)17-14(9-20-11(3)4)8-13-7-12(16(18)19)5-6-15(13)17/h5-8,10-11H,9H2,1-4H3,(H,18,19).
What are the key properties of 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid?
1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid is sourced from PubChem (CID 117177475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).