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

C27H27N3O5S — CID 87784376

IUPAC[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)c(C2(c3ccc4c(c3)CCC4)N=C(N)N(C)C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,20-13-12-17-10-7-11-19(17)14-20)24-22(18-8-5-4-6-9-18)15-21(34-2)16-23(24)35-36(3,32)33/h4-6,8-9,12-16H,7,10-11H2,1-3H3,(H2,28,29)
InChIKeyMNEQUCDVMHOZSN-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.22
Rot. Bonds6

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

[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate (PubChem CID 87784376) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
PubChem CID87784376
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)c(C2(c3ccc4c(c3)CCC4)N=C(N)N(C)C2=O)c(-c2ccccc2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,20-13-12-17-10-7-11-19(17)14-20)24-22(18-8-5-4-6-9-18)15-21(34-2)16-23(24)35-36(3,32)33/h4-6,8-9,12-16H,7,10-11H2,1-3H3,(H2,28,29)
InChIKeyMNEQUCDVMHOZSN-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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Related Compounds

[2-[2-amino-4-(furan-3-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate
CID 87784122
[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
[2-[2-amino-4-(2,6-dimethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-5-chloro-3-phenylphenyl] methanesulfonate
CID 91548665
2-amino-3-methyl-5-phenyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazol-4-one
CID 16750320
2-amino-5-[3-(2-hydroxy-5-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 16750245
2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
CID 87622032
[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 91452921
2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one
CID 24991142
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 143463786
2-amino-5-[3-(2,3-dimethoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 155516817
2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
CID 24991141

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The IUPAC name of [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate (CID 87784376) is [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate.
What is the SMILES notation for [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The canonical SMILES for [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)c(C2(c3ccc4c(c3)CCC4)N=C(N)N(C)C2=O)c(-c2ccccc2)c1.
What is the InChIKey of [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
The InChIKey is MNEQUCDVMHOZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-30-25(31)27(29-26(30)28,20-13-12-17-10-7-11-19(17)14-20)24-22(18-8-5-4-6-9-18)15-21(34-2)16-23(24)35-36(3,32)33/h4-6,8-9,12-16H,7,10-11H2,1-3H3,(H2,28,29).
What are the key properties of [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate?
[2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] 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 [2-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]-5-methoxy-3-phenylphenyl] methanesulfonate is sourced from PubChem (CID 87784376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).