3-(4-chlorophenyl)sulfanyl-1H-indole

C28H20Cl2N2S2 — CID 139178094

IUPAC3-(4-chlorophenyl)sulfanyl-1H-indole
SMILESClc1ccc(Sc2c[nH]c3ccccc23)cc1.Clc1ccc(Sc2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C14H10ClNS/c2*15-10-5-7-11(8-6-10)17-14-9-16-13-4-2-1-3-12(13)14/h2*1-9,16H
InChIKeyADRRHEVERAMKKB-UHFFFAOYSA-N
MW519.52 g/mol
LogP9.94
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1H-indole

3-(4-chlorophenyl)sulfanyl-1H-indole (PubChem CID 139178094) has the molecular formula C28H20Cl2N2S2 and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1H-indole
PubChem CID139178094
Molecular FormulaC28H20Cl2N2S2
Molecular Weight519.52 g/mol
Exact Mass518.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-1H-indole
SMILESClc1ccc(Sc2c[nH]c3ccccc23)cc1.Clc1ccc(Sc2c[nH]c3ccccc23)cc1
InChIInChI=1S/2C14H10ClNS/c2*15-10-5-7-11(8-6-10)17-14-9-16-13-4-2-1-3-12(13)14/h2*1-9,16H
InChIKeyADRRHEVERAMKKB-UHFFFAOYSA-N
XLogP9.94
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1H-indole?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1H-indole (CID 139178094) is 3-(4-chlorophenyl)sulfanyl-1H-indole.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1H-indole?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1H-indole is Clc1ccc(Sc2c[nH]c3ccccc23)cc1.Clc1ccc(Sc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1H-indole?
The InChIKey is ADRRHEVERAMKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10ClNS/c2*15-10-5-7-11(8-6-10)17-14-9-16-13-4-2-1-3-12(13)14/h2*1-9,16H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1H-indole?
3-(4-chlorophenyl)sulfanyl-1H-indole has a molecular weight of 519.52 g/mol, XLogP of 9.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1H-indole is sourced from PubChem (CID 139178094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).