1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole

C18H11ClFN3O2S — CID 87931004

IUPAC1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2F)c2ccccc21
InChIInChI=1S/C18H11ClFN3O2S/c19-18-21-10-15(20)17(22-18)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12/h1-11H
InChIKeyKCZIQKXZNSWEBL-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.13
Rot. Bonds3

About 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole

1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole (PubChem CID 87931004) has the molecular formula C18H11ClFN3O2S and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole
PubChem CID87931004
Molecular FormulaC18H11ClFN3O2S
Molecular Weight387.82 g/mol
Exact Mass387.02
IUPAC Name1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2F)c2ccccc21
InChIInChI=1S/C18H11ClFN3O2S/c19-18-21-10-15(20)17(22-18)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12/h1-11H
InChIKeyKCZIQKXZNSWEBL-UHFFFAOYSA-N
XLogP4.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole (CID 87931004) is 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole is O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2F)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole?
The InChIKey is KCZIQKXZNSWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2S/c19-18-21-10-15(20)17(22-18)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12/h1-11H.
What are the key properties of 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole?
1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole has a molecular weight of 387.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(2-chloro-5-fluoropyrimidin-4-yl)indole is sourced from PubChem (CID 87931004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).