2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide

C27H24ClN3O2S — CID 89207065

IUPAC2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide
SMILESCONC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2cc(-c3cc(C)cc(N)c3)ccc12
InChIInChI=1S/C27H24ClN3O2S/c1-16-7-18(9-22(29)8-16)17-3-5-23-19(11-27(32)30-33-2)13-31(25(23)10-17)14-20-15-34-26-6-4-21(28)12-24(20)26/h3-10,12-13,15H,11,14,29H2,1-2H3,(H,30,32)
InChIKeyXIYKQVWGRHBIOV-UHFFFAOYSA-N
MW490.03 g/mol
LogP6.34
Rot. Bonds6

About 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide

2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide (PubChem CID 89207065) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide.

Molecular Properties

Compound Name2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide
PubChem CID89207065
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide
SMILESCONC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2cc(-c3cc(C)cc(N)c3)ccc12
InChIInChI=1S/C27H24ClN3O2S/c1-16-7-18(9-22(29)8-16)17-3-5-23-19(11-27(32)30-33-2)13-31(25(23)10-17)14-20-15-34-26-6-4-21(28)12-24(20)26/h3-10,12-13,15H,11,14,29H2,1-2H3,(H,30,32)
InChIKeyXIYKQVWGRHBIOV-UHFFFAOYSA-N
XLogP6.34
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide?
The IUPAC name of 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide (CID 89207065) is 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide.
What is the SMILES notation for 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide?
The canonical SMILES for 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide is CONC(=O)Cc1cn(Cc2csc3ccc(Cl)cc23)c2cc(-c3cc(C)cc(N)c3)ccc12.
What is the InChIKey of 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide?
The InChIKey is XIYKQVWGRHBIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-16-7-18(9-22(29)8-16)17-3-5-23-19(11-27(32)30-33-2)13-31(25(23)10-17)14-20-15-34-26-6-4-21(28)12-24(20)26/h3-10,12-13,15H,11,14,29H2,1-2H3,(H,30,32).
What are the key properties of 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide?
2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide has a molecular weight of 490.03 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-amino-5-methylphenyl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-3-yl]-N-methoxyacetamide is sourced from PubChem (CID 89207065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).