3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid

C13H16N2O3 — CID 70981142

IUPAC3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCCC(=O)c1cc2c(cn1)C(C)(C)CN2C(=O)O
InChIInChI=1S/C13H16N2O3/c1-4-11(16)9-5-10-8(6-14-9)13(2,3)7-15(10)12(17)18/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyZMQKXIKCDSEFKB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.45
Rot. Bonds2

About 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid

3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 70981142) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
PubChem CID70981142
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCCC(=O)c1cc2c(cn1)C(C)(C)CN2C(=O)O
InChIInChI=1S/C13H16N2O3/c1-4-11(16)9-5-10-8(6-14-9)13(2,3)7-15(10)12(17)18/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyZMQKXIKCDSEFKB-UHFFFAOYSA-N
XLogP2.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 70981142) is 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid is CCC(=O)c1cc2c(cn1)C(C)(C)CN2C(=O)O.
What is the InChIKey of 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The InChIKey is ZMQKXIKCDSEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-11(16)9-5-10-8(6-14-9)13(2,3)7-15(10)12(17)18/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid?
3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-propanoyl-2H-pyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 70981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).