N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C26H26ClN5OS — CID 126042515

IUPACN-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc2c(c1)c(/C=N/NC(=O)CSc1nc(C)cc(C)n1)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5OS/c1-16-5-10-24-22(11-16)23(19(4)32(24)14-20-6-8-21(27)9-7-20)13-28-31-25(33)15-34-26-29-17(2)12-18(3)30-26/h5-13H,14-15H2,1-4H3,(H,31,33)/b28-13+
InChIKeyKJXJUYBXSJVLAA-XODNFHPESA-N
MW492.05 g/mol
LogP5.61
Rot. Bonds7

About N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126042515) has the molecular formula C26H26ClN5OS and a molecular weight of 492.05 g/mol. Its IUPAC name is N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID126042515
Molecular FormulaC26H26ClN5OS
Molecular Weight492.05 g/mol
Exact Mass491.15
IUPAC NameN-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc2c(c1)c(/C=N/NC(=O)CSc1nc(C)cc(C)n1)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5OS/c1-16-5-10-24-22(11-16)23(19(4)32(24)14-20-6-8-21(27)9-7-20)13-28-31-25(33)15-34-26-29-17(2)12-18(3)30-26/h5-13H,14-15H2,1-4H3,(H,31,33)/b28-13+
InChIKeyKJXJUYBXSJVLAA-XODNFHPESA-N
XLogP5.61
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126044772
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126257537
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126257168
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144118
N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044502
2-(4-methyl-6-methylsulfanylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5081435
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 29250485
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126240724

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126042515) is N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1ccc2c(c1)c(/C=N/NC(=O)CSc1nc(C)cc(C)n1)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is KJXJUYBXSJVLAA-XODNFHPESA-N. The full InChI is InChI=1S/C26H26ClN5OS/c1-16-5-10-24-22(11-16)23(19(4)32(24)14-20-6-8-21(27)9-7-20)13-28-31-25(33)15-34-26-29-17(2)12-18(3)30-26/h5-13H,14-15H2,1-4H3,(H,31,33)/b28-13+.
What are the key properties of N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 492.05 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).