7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole

C18H18ClN3S — CID 11595366

IUPAC7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESClc1cccc2c(Sc3ccccc3N3CCNCC3)c[nH]c12
InChIInChI=1S/C18H18ClN3S/c19-14-5-3-4-13-17(12-21-18(13)14)23-16-7-2-1-6-15(16)22-10-8-20-9-11-22/h1-7,12,20-21H,8-11H2
InChIKeyUOBKUGGEWHYZLY-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.38
Rot. Bonds3

About 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole

7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole (PubChem CID 11595366) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
PubChem CID11595366
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole
SMILESClc1cccc2c(Sc3ccccc3N3CCNCC3)c[nH]c12
InChIInChI=1S/C18H18ClN3S/c19-14-5-3-4-13-17(12-21-18(13)14)23-16-7-2-1-6-15(16)22-10-8-20-9-11-22/h1-7,12,20-21H,8-11H2
InChIKeyUOBKUGGEWHYZLY-UHFFFAOYSA-N
XLogP4.38
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The IUPAC name of 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole (CID 11595366) is 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The canonical SMILES for 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole is Clc1cccc2c(Sc3ccccc3N3CCNCC3)c[nH]c12.
What is the InChIKey of 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
The InChIKey is UOBKUGGEWHYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S/c19-14-5-3-4-13-17(12-21-18(13)14)23-16-7-2-1-6-15(16)22-10-8-20-9-11-22/h1-7,12,20-21H,8-11H2.
What are the key properties of 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole?
7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole has a molecular weight of 343.88 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-piperazin-1-ylphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 11595366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).