5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide

C18H16ClN3OS — CID 162644266

IUPAC5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(N)=O)cn2C
InChIInChI=1S/C18H16ClN3OS/c1-10(12-7-16(19)21-17(8-12)24-3)11-4-5-15-13(6-11)14(18(20)23)9-22(15)2/h4-9H,1H2,2-3H3,(H2,20,23)
InChIKeyMXDUNFITDHYJPI-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.11
Rot. Bonds4

About 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide

5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide (PubChem CID 162644266) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide
PubChem CID162644266
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide
SMILESC=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(N)=O)cn2C
InChIInChI=1S/C18H16ClN3OS/c1-10(12-7-16(19)21-17(8-12)24-3)11-4-5-15-13(6-11)14(18(20)23)9-22(15)2/h4-9H,1H2,2-3H3,(H2,20,23)
InChIKeyMXDUNFITDHYJPI-UHFFFAOYSA-N
XLogP4.11
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide?
The IUPAC name of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide (CID 162644266) is 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide?
The canonical SMILES for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide is C=C(c1cc(Cl)nc(SC)c1)c1ccc2c(c1)c(C(N)=O)cn2C.
What is the InChIKey of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide?
The InChIKey is MXDUNFITDHYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-10(12-7-16(19)21-17(8-12)24-3)11-4-5-15-13(6-11)14(18(20)23)9-22(15)2/h4-9H,1H2,2-3H3,(H2,20,23).
What are the key properties of 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide?
5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide has a molecular weight of 357.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-6-methylsulfanyl-4-pyridinyl)ethenyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 162644266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).