3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide

C26H27N3O3S2 — CID 156746212

IUPAC3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccs3)c(CNC3CCC3)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S2/c1-18-11-13-19(14-12-18)17-29-23-9-3-2-8-21(23)22(16-27-20-6-4-7-20)25(29)26(30)28-34(31,32)24-10-5-15-33-24/h2-3,5,8-15,20,27H,4,6-7,16-17H2,1H3,(H,28,30)
InChIKeyPBEJHSYQZJNCNB-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.82
Rot. Bonds8

About 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide

3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide (PubChem CID 156746212) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide
PubChem CID156746212
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccs3)c(CNC3CCC3)c3ccccc32)cc1
InChIInChI=1S/C26H27N3O3S2/c1-18-11-13-19(14-12-18)17-29-23-9-3-2-8-21(23)22(16-27-20-6-4-7-20)25(29)26(30)28-34(31,32)24-10-5-15-33-24/h2-3,5,8-15,20,27H,4,6-7,16-17H2,1H3,(H,28,30)
InChIKeyPBEJHSYQZJNCNB-UHFFFAOYSA-N
XLogP4.82
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide?
The IUPAC name of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide (CID 156746212) is 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide.
What is the SMILES notation for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide?
The canonical SMILES for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide is Cc1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccs3)c(CNC3CCC3)c3ccccc32)cc1.
What is the InChIKey of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide?
The InChIKey is PBEJHSYQZJNCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-18-11-13-19(14-12-18)17-29-23-9-3-2-8-21(23)22(16-27-20-6-4-7-20)25(29)26(30)28-34(31,32)24-10-5-15-33-24/h2-3,5,8-15,20,27H,4,6-7,16-17H2,1H3,(H,28,30).
What are the key properties of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide?
3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-thiophen-2-ylsulfonylindole-2-carboxamide is sourced from PubChem (CID 156746212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).