2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone

C21H14ClN5O2S — CID 118656765

IUPAC2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone
SMILESO=C(CSc1nc2cc(Cl)ncc2[nH]1)c1c[nH]c2ccc(Oc3cccnc3)cc12
InChIInChI=1S/C21H14ClN5O2S/c22-20-7-17-18(10-25-20)27-21(26-17)30-11-19(28)15-9-24-16-4-3-12(6-14(15)16)29-13-2-1-5-23-8-13/h1-10,24H,11H2,(H,26,27)
InChIKeyDWULLVZJMVVYOX-UHFFFAOYSA-N
MW435.90 g/mol
LogP5.25
Rot. Bonds6

About 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone

2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone (PubChem CID 118656765) has the molecular formula C21H14ClN5O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone
PubChem CID118656765
Molecular FormulaC21H14ClN5O2S
Molecular Weight435.90 g/mol
Exact Mass435.06
IUPAC Name2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone
SMILESO=C(CSc1nc2cc(Cl)ncc2[nH]1)c1c[nH]c2ccc(Oc3cccnc3)cc12
InChIInChI=1S/C21H14ClN5O2S/c22-20-7-17-18(10-25-20)27-21(26-17)30-11-19(28)15-9-24-16-4-3-12(6-14(15)16)29-13-2-1-5-23-8-13/h1-10,24H,11H2,(H,26,27)
InChIKeyDWULLVZJMVVYOX-UHFFFAOYSA-N
XLogP5.25
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone (CID 118656765) is 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone is O=C(CSc1nc2cc(Cl)ncc2[nH]1)c1c[nH]c2ccc(Oc3cccnc3)cc12.
What is the InChIKey of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone?
The InChIKey is DWULLVZJMVVYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S/c22-20-7-17-18(10-25-20)27-21(26-17)30-11-19(28)15-9-24-16-4-3-12(6-14(15)16)29-13-2-1-5-23-8-13/h1-10,24H,11H2,(H,26,27).
What are the key properties of 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone?
2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone has a molecular weight of 435.90 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-1-(5-pyridin-3-yloxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 118656765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).