5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C22H20ClN3 — CID 58338437

IUPAC5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1
InChIInChI=1S/C22H20ClN3/c1-15-2-4-16(5-3-15)6-8-20-9-7-17(12-24-20)10-18-13-25-22-21(18)11-19(23)14-26-22/h2-5,7,9,11-14H,6,8,10H2,1H3,(H,25,26)
InChIKeyKNXJQWPZAPOALU-UHFFFAOYSA-N
MW361.88 g/mol
LogP5.30
Rot. Bonds5

About 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58338437) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58338437
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC Name5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1
InChIInChI=1S/C22H20ClN3/c1-15-2-4-16(5-3-15)6-8-20-9-7-17(12-24-20)10-18-13-25-22-21(18)11-19(23)14-26-22/h2-5,7,9,11-14H,6,8,10H2,1H3,(H,25,26)
InChIKeyKNXJQWPZAPOALU-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58338437) is 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.
What is the InChIKey of 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KNXJQWPZAPOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3/c1-15-2-4-16(5-3-15)6-8-20-9-7-17(12-24-20)10-18-13-25-22-21(18)11-19(23)14-26-22/h2-5,7,9,11-14H,6,8,10H2,1H3,(H,25,26).
What are the key properties of 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 361.88 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58338437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).