methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C29H25N5O4 — CID 135399795

IUPACmethyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)Cn4ccnc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H25N5O4/c1-33(25(35)17-34-15-14-30-18-34)22-11-9-21(10-12-22)31-27(19-6-4-3-5-7-19)26-23-13-8-20(29(37)38-2)16-24(23)32-28(26)36/h3-16,18,32,36H,17H2,1-2H3/b31-27+
InChIKeyXEGVYIKIWNFMGZ-TVKQRKNISA-N
MW507.55 g/mol
LogP4.69
Rot. Bonds7

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

methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135399795) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135399795
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)Cn4ccnc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H25N5O4/c1-33(25(35)17-34-15-14-30-18-34)22-11-9-21(10-12-22)31-27(19-6-4-3-5-7-19)26-23-13-8-20(29(37)38-2)16-24(23)32-28(26)36/h3-16,18,32,36H,17H2,1-2H3/b31-27+
InChIKeyXEGVYIKIWNFMGZ-TVKQRKNISA-N
XLogP4.69
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 135399795) is methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)Cn4ccnc4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is XEGVYIKIWNFMGZ-TVKQRKNISA-N. The full InChI is InChI=1S/C29H25N5O4/c1-33(25(35)17-34-15-14-30-18-34)22-11-9-21(10-12-22)31-27(19-6-4-3-5-7-19)26-23-13-8-20(29(37)38-2)16-24(23)32-28(26)36/h3-16,18,32,36H,17H2,1-2H3/b31-27+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135399795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).