3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal

C13H16N2O2 — CID 88991247

IUPAC3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal
SMILESCOc1ccc2[nH]c(CC(C)(C)C=O)cc2n1
InChIInChI=1S/C13H16N2O2/c1-13(2,8-16)7-9-6-11-10(14-9)4-5-12(15-11)17-3/h4-6,8,14H,7H2,1-3H3
InChIKeyMMGSRVGLCPPBPD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal

3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal (PubChem CID 88991247) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal
PubChem CID88991247
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal
SMILESCOc1ccc2[nH]c(CC(C)(C)C=O)cc2n1
InChIInChI=1S/C13H16N2O2/c1-13(2,8-16)7-9-6-11-10(14-9)4-5-12(15-11)17-3/h4-6,8,14H,7H2,1-3H3
InChIKeyMMGSRVGLCPPBPD-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal (CID 88991247) is 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal is COc1ccc2[nH]c(CC(C)(C)C=O)cc2n1.
What is the InChIKey of 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal?
The InChIKey is MMGSRVGLCPPBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,8-16)7-9-6-11-10(14-9)4-5-12(15-11)17-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal?
3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal has a molecular weight of 232.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 88991247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).