1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole

C18H13ClN4O2S — CID 141471995

IUPAC1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole
SMILESCS(=O)(=O)c1cn(-c2ncc(-c3cc(Cl)ccn3)cn2)c2ccccc12
InChIInChI=1S/C18H13ClN4O2S/c1-26(24,25)17-11-23(16-5-3-2-4-14(16)17)18-21-9-12(10-22-18)15-8-13(19)6-7-20-15/h2-11H,1H3
InChIKeyBQUBBROQDLHNOK-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.54
Rot. Bonds3

About 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole

1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole (PubChem CID 141471995) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole.

Molecular Properties

Compound Name1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole
PubChem CID141471995
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole
SMILESCS(=O)(=O)c1cn(-c2ncc(-c3cc(Cl)ccn3)cn2)c2ccccc12
InChIInChI=1S/C18H13ClN4O2S/c1-26(24,25)17-11-23(16-5-3-2-4-14(16)17)18-21-9-12(10-22-18)15-8-13(19)6-7-20-15/h2-11H,1H3
InChIKeyBQUBBROQDLHNOK-UHFFFAOYSA-N
XLogP3.54
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole?
The IUPAC name of 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole (CID 141471995) is 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole.
What is the SMILES notation for 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole?
The canonical SMILES for 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole is CS(=O)(=O)c1cn(-c2ncc(-c3cc(Cl)ccn3)cn2)c2ccccc12.
What is the InChIKey of 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole?
The InChIKey is BQUBBROQDLHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-26(24,25)17-11-23(16-5-3-2-4-14(16)17)18-21-9-12(10-22-18)15-8-13(19)6-7-20-15/h2-11H,1H3.
What are the key properties of 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole?
1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole has a molecular weight of 384.85 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfonylindole is sourced from PubChem (CID 141471995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).