5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide

C16H13ClN2OS — CID 5328619

IUPAC5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2OS/c1-19-13-8-7-10(17)9-12(13)14(16(19)21)15(20)18-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,18,20)
InChIKeyLKNJAWRXHXSFKQ-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.84
Rot. Bonds2

About 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide

5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide (PubChem CID 5328619) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
PubChem CID5328619
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2OS/c1-19-13-8-7-10(17)9-12(13)14(16(19)21)15(20)18-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,18,20)
InChIKeyLKNJAWRXHXSFKQ-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The IUPAC name of 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide (CID 5328619) is 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide is CN1C(=S)C(C(=O)Nc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The InChIKey is LKNJAWRXHXSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-19-13-8-7-10(17)9-12(13)14(16(19)21)15(20)18-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,18,20).
What are the key properties of 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide is sourced from PubChem (CID 5328619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).