1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid

C16H19NO3 — CID 13449730

IUPAC1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
SMILESCC1(C)CC(n2c(C(=O)O)cc3ccccc32)CCO1
InChIInChI=1S/C16H19NO3/c1-16(2)10-12(7-8-20-16)17-13-6-4-3-5-11(13)9-14(17)15(18)19/h3-6,9,12H,7-8,10H2,1-2H3,(H,18,19)
InChIKeySQBUCXMMQDEBCW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.47
Rot. Bonds2

About 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid

1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid (PubChem CID 13449730) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
PubChem CID13449730
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid
SMILESCC1(C)CC(n2c(C(=O)O)cc3ccccc32)CCO1
InChIInChI=1S/C16H19NO3/c1-16(2)10-12(7-8-20-16)17-13-6-4-3-5-11(13)9-14(17)15(18)19/h3-6,9,12H,7-8,10H2,1-2H3,(H,18,19)
InChIKeySQBUCXMMQDEBCW-UHFFFAOYSA-N
XLogP3.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid (CID 13449730) is 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid is CC1(C)CC(n2c(C(=O)O)cc3ccccc32)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid?
The InChIKey is SQBUCXMMQDEBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)10-12(7-8-20-16)17-13-6-4-3-5-11(13)9-14(17)15(18)19/h3-6,9,12H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid?
1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 13449730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).