5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile

C17H13ClN4OS — CID 162669998

IUPAC5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile
SMILESCSc1cc(C(=NO)c2ccc3c(c2)c(C#N)cn3C)cc(Cl)n1
InChIInChI=1S/C17H13ClN4OS/c1-22-9-12(8-19)13-5-10(3-4-14(13)22)17(21-23)11-6-15(18)20-16(7-11)24-2/h3-7,9,23H,1-2H3
InChIKeyJBVCWBNOPDWWTH-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.05
Rot. Bonds3

About 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile

5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile (PubChem CID 162669998) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile.

Molecular Properties

Compound Name5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile
PubChem CID162669998
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile
SMILESCSc1cc(C(=NO)c2ccc3c(c2)c(C#N)cn3C)cc(Cl)n1
InChIInChI=1S/C17H13ClN4OS/c1-22-9-12(8-19)13-5-10(3-4-14(13)22)17(21-23)11-6-15(18)20-16(7-11)24-2/h3-7,9,23H,1-2H3
InChIKeyJBVCWBNOPDWWTH-UHFFFAOYSA-N
XLogP4.05
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile?
The IUPAC name of 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile (CID 162669998) is 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile.
What is the SMILES notation for 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile?
The canonical SMILES for 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile is CSc1cc(C(=NO)c2ccc3c(c2)c(C#N)cn3C)cc(Cl)n1.
What is the InChIKey of 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile?
The InChIKey is JBVCWBNOPDWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-22-9-12(8-19)13-5-10(3-4-14(13)22)17(21-23)11-6-15(18)20-16(7-11)24-2/h3-7,9,23H,1-2H3.
What are the key properties of 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile?
5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile has a molecular weight of 356.84 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-(2-chloro-6-methylsulfanyl-4-pyridinyl)-N-hydroxycarbonimidoyl]-1-methylindole-3-carbonitrile is sourced from PubChem (CID 162669998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).