4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole

C19H14ClN3S — CID 59743501

IUPAC4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole
SMILESClc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1
InChIInChI=1S/C19H14ClN3S/c20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyLLKDIPNILXNSLK-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.37
Rot. Bonds4

About 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole

4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole (PubChem CID 59743501) has the molecular formula C19H14ClN3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole
PubChem CID59743501
Molecular FormulaC19H14ClN3S
Molecular Weight351.86 g/mol
Exact Mass351.06
IUPAC Name4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole
SMILESClc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1
InChIInChI=1S/C19H14ClN3S/c20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyLLKDIPNILXNSLK-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole?
The IUPAC name of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole (CID 59743501) is 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole.
What is the SMILES notation for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole?
The canonical SMILES for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole is Clc1ccnc(-n2ccc3c(SCc4ccccc4)cccc32)n1.
What is the InChIKey of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole?
The InChIKey is LLKDIPNILXNSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3S/c20-18-9-11-21-19(22-18)23-12-10-15-16(23)7-4-8-17(15)24-13-14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole?
4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole has a molecular weight of 351.86 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole is sourced from PubChem (CID 59743501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).