5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole

C19H16ClN3OS — CID 175416676

IUPAC5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
SMILESCOc1ccc(-c2cc(CSc3c[nH]c4ccc(Cl)cc34)[nH]n2)cc1
InChIInChI=1S/C19H16ClN3OS/c1-24-15-5-2-12(3-6-15)18-9-14(22-23-18)11-25-19-10-21-17-7-4-13(20)8-16(17)19/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyAAOUTKPVXOXIPQ-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.51
Rot. Bonds5

About 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole

5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole (PubChem CID 175416676) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
PubChem CID175416676
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
SMILESCOc1ccc(-c2cc(CSc3c[nH]c4ccc(Cl)cc34)[nH]n2)cc1
InChIInChI=1S/C19H16ClN3OS/c1-24-15-5-2-12(3-6-15)18-9-14(22-23-18)11-25-19-10-21-17-7-4-13(20)8-16(17)19/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyAAOUTKPVXOXIPQ-UHFFFAOYSA-N
XLogP5.51
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The IUPAC name of 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole (CID 175416676) is 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The canonical SMILES for 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole is COc1ccc(-c2cc(CSc3c[nH]c4ccc(Cl)cc34)[nH]n2)cc1.
What is the InChIKey of 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The InChIKey is AAOUTKPVXOXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-24-15-5-2-12(3-6-15)18-9-14(22-23-18)11-25-19-10-21-17-7-4-13(20)8-16(17)19/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole has a molecular weight of 369.88 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole is sourced from PubChem (CID 175416676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).