methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C25H23N3O5S — CID 135438368

IUPACmethyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C25H23N3O5S/c1-28(34(3,31)32)19-12-10-18(11-13-19)26-23(16-7-5-4-6-8-16)22-20-14-9-17(25(30)33-2)15-21(20)27-24(22)29/h4-15,27,29H,1-3H3/b26-23+
InChIKeyONQJGWDQMWBNSN-WNAAXNPUSA-N
MW477.54 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135438368) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135438368
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C25H23N3O5S/c1-28(34(3,31)32)19-12-10-18(11-13-19)26-23(16-7-5-4-6-8-16)22-20-14-9-17(25(30)33-2)15-21(20)27-24(22)29/h4-15,27,29H,1-3H3/b26-23+
InChIKeyONQJGWDQMWBNSN-WNAAXNPUSA-N
XLogP4.22
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 135423438
CID 135423438
CID 135461425
CID 135461425
CID 135476717
CID 135476717
CID 135467086
CID 135467086
CID 135742497
CID 135742497
CID 135398492
CID 135398492
CID 135659062
CID 135659062
CID 135399982
CID 135399982
CID 135988944
CID 135988944
CID 136216081
CID 136216081
CID 136299435
CID 136299435
CID 5275439
CID 5275439

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 135438368) is methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is ONQJGWDQMWBNSN-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-28(34(3,31)32)19-12-10-18(11-13-19)26-23(16-7-5-4-6-8-16)22-20-14-9-17(25(30)33-2)15-21(20)27-24(22)29/h4-15,27,29H,1-3H3/b26-23+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135438368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).