[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate

C27H27N3O5S — CID 87682520

IUPAC[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)cc(-c2cccc(C3(c4ccc5c(c4)CCC5)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,22-11-10-17-6-4-7-18(17)12-22)21-9-5-8-19(13-21)20-14-23(34-2)16-24(15-20)35-36(3,32)33/h5,8-16H,4,6-7H2,1-3H3,(H2,28,29)
InChIKeyUAAYUWSPFPIOCG-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.22
Rot. Bonds6

About [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate

[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate (PubChem CID 87682520) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
PubChem CID87682520
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)cc(-c2cccc(C3(c4ccc5c(c4)CCC5)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,22-11-10-17-6-4-7-18(17)12-22)21-9-5-8-19(13-21)20-14-23(34-2)16-24(15-20)35-36(3,32)33/h5,8-16H,4,6-7H2,1-3H3,(H2,28,29)
InChIKeyUAAYUWSPFPIOCG-UHFFFAOYSA-N
XLogP3.22
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate (CID 87682520) is [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)cc(-c2cccc(C3(c4ccc5c(c4)CCC5)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The InChIKey is UAAYUWSPFPIOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,22-11-10-17-6-4-7-18(17)12-22)21-9-5-8-19(13-21)20-14-23(34-2)16-24(15-20)35-36(3,32)33/h5,8-16H,4,6-7H2,1-3H3,(H2,28,29).
What are the key properties of [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate has a molecular weight of 505.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 87682520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).