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

C18H19ClN2 — CID 1488070

IUPAC2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2/c1-18(2,3)16-11-14-7-5-9-20-17(14)21(16)12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3
InChIKeyIELAQAWKOGSVIV-UHFFFAOYSA-N
MW298.82 g/mol
LogP5.04
Rot. Bonds2

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

2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine (PubChem CID 1488070) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine
PubChem CID1488070
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2/c1-18(2,3)16-11-14-7-5-9-20-17(14)21(16)12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3
InChIKeyIELAQAWKOGSVIV-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine (CID 1488070) is 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine is CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is IELAQAWKOGSVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-18(2,3)16-11-14-7-5-9-20-17(14)21(16)12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine?
2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 298.82 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 1488070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).