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

C27H26N4O3S — CID 155541547

IUPAC4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-19-26(30-27(29-19)28-16-15-20-9-5-3-6-10-20)24-18-31(25-14-13-21(34-2)17-23(24)25)35(32,33)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3,(H2,28,29,30)
InChIKeyJJMRPVGTDRDQOU-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.24
Rot. Bonds8

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

4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine (PubChem CID 155541547) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine
PubChem CID155541547
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N4O3S/c1-19-26(30-27(29-19)28-16-15-20-9-5-3-6-10-20)24-18-31(25-14-13-21(34-2)17-23(24)25)35(32,33)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3,(H2,28,29,30)
InChIKeyJJMRPVGTDRDQOU-UHFFFAOYSA-N
XLogP5.24
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.24
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]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine (CID 155541547) is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine is COc1ccc2c(c1)c(-c1nc(NCCc3ccccc3)[nH]c1C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine?
The InChIKey is JJMRPVGTDRDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-19-26(30-27(29-19)28-16-15-20-9-5-3-6-10-20)24-18-31(25-14-13-21(34-2)17-23(24)25)35(32,33)22-11-7-4-8-12-22/h3-14,17-18H,15-16H2,1-2H3,(H2,28,29,30).
What are the key properties of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine?
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine has a molecular weight of 486.60 g/mol, XLogP of 5.24, 8 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]-5-methyl-N-(2-phenylethyl)-1H-imidazol-2-amine is sourced from PubChem (CID 155541547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).