3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

C22H20ClN3 — CID 141285603

IUPAC3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESClC1=CC(c2c[nH]c3ncccc23)=CCN1c1cccc2c1CCCC2
InChIInChI=1S/C22H20ClN3/c23-21-13-16(19-14-25-22-18(19)8-4-11-24-22)10-12-26(21)20-9-3-6-15-5-1-2-7-17(15)20/h3-4,6,8-11,13-14H,1-2,5,7,12H2,(H,24,25)
InChIKeyWQOICUSIWDDIBC-UHFFFAOYSA-N
MW361.88 g/mol
LogP5.43
Rot. Bonds2

About 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 141285603) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID141285603
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC Name3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESClC1=CC(c2c[nH]c3ncccc23)=CCN1c1cccc2c1CCCC2
InChIInChI=1S/C22H20ClN3/c23-21-13-16(19-14-25-22-18(19)8-4-11-24-22)10-12-26(21)20-9-3-6-15-5-1-2-7-17(15)20/h3-4,6,8-11,13-14H,1-2,5,7,12H2,(H,24,25)
InChIKeyWQOICUSIWDDIBC-UHFFFAOYSA-N
XLogP5.43
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.88
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 141285603) is 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is ClC1=CC(c2c[nH]c3ncccc23)=CCN1c1cccc2c1CCCC2.
What is the InChIKey of 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WQOICUSIWDDIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3/c23-21-13-16(19-14-25-22-18(19)8-4-11-24-22)10-12-26(21)20-9-3-6-15-5-1-2-7-17(15)20/h3-4,6,8-11,13-14H,1-2,5,7,12H2,(H,24,25).
What are the key properties of 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 361.88 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141285603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).