6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole

C20H18ClN3O2S — CID 175416690

IUPAC6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
SMILESCOc1ccc(-c2cc(CSc3c[nH]c4cc(Cl)ccc34)[nH]n2)c(OC)c1
InChIInChI=1S/C20H18ClN3O2S/c1-25-14-4-6-15(19(9-14)26-2)18-8-13(23-24-18)11-27-20-10-22-17-7-12(21)3-5-16(17)20/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKeyCZTFVCXNBLPBGM-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.52
Rot. Bonds6

About 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole

6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole (PubChem CID 175416690) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole.

Molecular Properties

Compound Name6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
PubChem CID175416690
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
SMILESCOc1ccc(-c2cc(CSc3c[nH]c4cc(Cl)ccc34)[nH]n2)c(OC)c1
InChIInChI=1S/C20H18ClN3O2S/c1-25-14-4-6-15(19(9-14)26-2)18-8-13(23-24-18)11-27-20-10-22-17-7-12(21)3-5-16(17)20/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKeyCZTFVCXNBLPBGM-UHFFFAOYSA-N
XLogP5.52
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole with MolForge

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Related Compounds

5-chloro-3-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
CID 175416676
6-chloro-3-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole
CID 175823653
4-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852116
2-[(5-methoxy-1H-indol-3-yl)sulfanyl]ethanamine
CID 13089119
N-(3,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46920320
3-(6-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308775
6-chloro-2-(2,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 138811121
6-chloro-3-(ethoxymethyl)-1H-indole
CID 117178595
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 121265469
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 9067334
3-(2,4-dichlorophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 19510063
3-(2,4-dimethoxyphenyl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 82446214

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The IUPAC name of 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole (CID 175416690) is 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole.
What is the SMILES notation for 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The canonical SMILES for 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole is COc1ccc(-c2cc(CSc3c[nH]c4cc(Cl)ccc34)[nH]n2)c(OC)c1.
What is the InChIKey of 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
The InChIKey is CZTFVCXNBLPBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-25-14-4-6-15(19(9-14)26-2)18-8-13(23-24-18)11-27-20-10-22-17-7-12(21)3-5-16(17)20/h3-10,22H,11H2,1-2H3,(H,23,24).
What are the key properties of 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole?
6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole has a molecular weight of 399.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-indole is sourced from PubChem (CID 175416690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).