4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine

C26H24N4O3S — CID 155542237

IUPAC4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N4O3S/c1-18-25(29-26(28-18)27-16-19-9-5-3-6-10-19)23-17-30(24-14-13-20(33-2)15-22(23)24)34(31,32)21-11-7-4-8-12-21/h3-15,17H,16H2,1-2H3,(H2,27,28,29)
InChIKeyWKDOWEAWARBZNI-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.20
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine

4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine (PubChem CID 155542237) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine
PubChem CID155542237
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N4O3S/c1-18-25(29-26(28-18)27-16-19-9-5-3-6-10-19)23-17-30(24-14-13-20(33-2)15-22(23)24)34(31,32)21-11-7-4-8-12-21/h3-15,17H,16H2,1-2H3,(H2,27,28,29)
InChIKeyWKDOWEAWARBZNI-UHFFFAOYSA-N
XLogP5.20
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine (CID 155542237) is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine is COc1ccc2c(c1)c(-c1nc(NCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine?
The InChIKey is WKDOWEAWARBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-18-25(29-26(28-18)27-16-19-9-5-3-6-10-19)23-17-30(24-14-13-20(33-2)15-22(23)24)34(31,32)21-11-7-4-8-12-21/h3-15,17H,16H2,1-2H3,(H2,27,28,29).
What are the key properties of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine?
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine has a molecular weight of 472.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-benzyl-5-methyl-1H-imidazol-2-amine is sourced from PubChem (CID 155542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).