3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide

C18H16Cl2N2OS — CID 71625872

IUPAC3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide
SMILESCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(N)=O)[nH]c2c1
InChIInChI=1S/C18H16Cl2N2OS/c1-10-2-3-14-16(6-10)22-15(4-5-17(21)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,22H,4-5H2,1H3,(H2,21,23)
InChIKeyBUCMJAVKKILLJB-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.35
Rot. Bonds5

About 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide

3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide (PubChem CID 71625872) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide
PubChem CID71625872
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide
SMILESCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(N)=O)[nH]c2c1
InChIInChI=1S/C18H16Cl2N2OS/c1-10-2-3-14-16(6-10)22-15(4-5-17(21)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,22H,4-5H2,1H3,(H2,21,23)
InChIKeyBUCMJAVKKILLJB-UHFFFAOYSA-N
XLogP5.35
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide (CID 71625872) is 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide is Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(N)=O)[nH]c2c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide?
The InChIKey is BUCMJAVKKILLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-10-2-3-14-16(6-10)22-15(4-5-17(21)23)18(14)24-13-8-11(19)7-12(20)9-13/h2-3,6-9,22H,4-5H2,1H3,(H2,21,23).
What are the key properties of 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide?
3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide has a molecular weight of 379.31 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)sulfanyl-6-methyl-1H-indol-2-yl]propanamide is sourced from PubChem (CID 71625872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).