5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

C18H19ClN2 — CID 177072478

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1cnc2[nH]cc(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C18H19ClN2/c1-18(2,3)14-9-15-13(10-20-17(15)21-11-14)8-12-6-4-5-7-16(12)19/h4-7,9-11H,8H2,1-3H3,(H,20,21)
InChIKeyIHBZUKDMVUVYRQ-UHFFFAOYSA-N
MW298.82 g/mol
LogP5.10
Rot. Bonds2

About 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 177072478) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID177072478
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1cnc2[nH]cc(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C18H19ClN2/c1-18(2,3)14-9-15-13(10-20-17(15)21-11-14)8-12-6-4-5-7-16(12)19/h4-7,9-11H,8H2,1-3H3,(H,20,21)
InChIKeyIHBZUKDMVUVYRQ-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 177072478) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)c1cnc2[nH]cc(Cc3ccccc3Cl)c2c1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IHBZUKDMVUVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-18(2,3)14-9-15-13(10-20-17(15)21-11-14)8-12-6-4-5-7-16(12)19/h4-7,9-11H,8H2,1-3H3,(H,20,21).
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 298.82 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177072478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).