N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide

C19H18N4OS — CID 153329681

IUPACN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1
InChIInChI=1S/C19H18N4OS/c1-12-3-8-17(19-18(12)15(9-20)11-22-19)23-25-16-6-4-14(5-7-16)10-21-13(2)24/h3-8,11,22-23H,10H2,1-2H3,(H,21,24)
InChIKeySBJXHOZVXRIQCY-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.10
Rot. Bonds5

About N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide

N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide (PubChem CID 153329681) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
PubChem CID153329681
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1
InChIInChI=1S/C19H18N4OS/c1-12-3-8-17(19-18(12)15(9-20)11-22-19)23-25-16-6-4-14(5-7-16)10-21-13(2)24/h3-8,11,22-23H,10H2,1-2H3,(H,21,24)
InChIKeySBJXHOZVXRIQCY-UHFFFAOYSA-N
XLogP4.10
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide (CID 153329681) is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide is CC(=O)NCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1.
What is the InChIKey of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide?
The InChIKey is SBJXHOZVXRIQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-3-8-17(19-18(12)15(9-20)11-22-19)23-25-16-6-4-14(5-7-16)10-21-13(2)24/h3-8,11,22-23H,10H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide?
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide has a molecular weight of 350.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide is sourced from PubChem (CID 153329681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).