5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid

C15H16BrNO3 — CID 62829407

IUPAC5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCc1c(Br)c2ccccc2n1CC1CCC(C(=O)O)O1
InChIInChI=1S/C15H16BrNO3/c1-9-14(16)11-4-2-3-5-12(11)17(9)8-10-6-7-13(20-10)15(18)19/h2-5,10,13H,6-8H2,1H3,(H,18,19)
InChIKeyOOXYQKQEAHNJFV-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.34
Rot. Bonds3

About 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid

5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 62829407) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid
PubChem CID62829407
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid
SMILESCc1c(Br)c2ccccc2n1CC1CCC(C(=O)O)O1
InChIInChI=1S/C15H16BrNO3/c1-9-14(16)11-4-2-3-5-12(11)17(9)8-10-6-7-13(20-10)15(18)19/h2-5,10,13H,6-8H2,1H3,(H,18,19)
InChIKeyOOXYQKQEAHNJFV-UHFFFAOYSA-N
XLogP3.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid (CID 62829407) is 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid is Cc1c(Br)c2ccccc2n1CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is OOXYQKQEAHNJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-14(16)11-4-2-3-5-12(11)17(9)8-10-6-7-13(20-10)15(18)19/h2-5,10,13H,6-8H2,1H3,(H,18,19).
What are the key properties of 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid?
5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62829407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).