2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid

C15H17NO3 — CID 1095459

IUPAC2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid
SMILESCC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyKWHJLJIDMPOHHZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.95
Rot. Bonds3

About 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid

2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid (PubChem CID 1095459) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid
PubChem CID1095459
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid
SMILESCC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12
InChIInChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyKWHJLJIDMPOHHZ-UHFFFAOYSA-N
XLogP2.95
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid (CID 1095459) is 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid is CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid?
The InChIKey is KWHJLJIDMPOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid?
2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetic acid is sourced from PubChem (CID 1095459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).