3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

C17H18N2O — CID 143071928

IUPAC3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC1=CC(C)=CCC(Cc2c[nH]c3ncccc23)=C1
InChIInChI=1S/C17H18N2O/c1-12-5-6-13(10-15(8-12)20-2)9-14-11-19-17-16(14)4-3-7-18-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,18,19)
InChIKeyRYIHXWWXIRGJFD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.91
Rot. Bonds3

About 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143071928) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID143071928
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC1=CC(C)=CCC(Cc2c[nH]c3ncccc23)=C1
InChIInChI=1S/C17H18N2O/c1-12-5-6-13(10-15(8-12)20-2)9-14-11-19-17-16(14)4-3-7-18-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,18,19)
InChIKeyRYIHXWWXIRGJFD-UHFFFAOYSA-N
XLogP3.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 143071928) is 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is COC1=CC(C)=CCC(Cc2c[nH]c3ncccc23)=C1.
What is the InChIKey of 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RYIHXWWXIRGJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-5-6-13(10-15(8-12)20-2)9-14-11-19-17-16(14)4-3-7-18-17/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 266.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143071928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).