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

C26H25N3O3 — CID 135522918

IUPACmethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C26H25N3O3/c1-29(2)16-17-9-12-20(13-10-17)27-24(18-7-5-4-6-8-18)23-21-14-11-19(26(31)32-3)15-22(21)28-25(23)30/h4-15,28,30H,16H2,1-3H3/b27-24+
InChIKeyRWGCGSGXCAVHHS-SOYKGTTHSA-N
MW427.50 g/mol
LogP4.89
Rot. Bonds6

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

methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135522918) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135522918
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Namemethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C26H25N3O3/c1-29(2)16-17-9-12-20(13-10-17)27-24(18-7-5-4-6-8-18)23-21-14-11-19(26(31)32-3)15-22(21)28-25(23)30/h4-15,28,30H,16H2,1-3H3/b27-24+
InChIKeyRWGCGSGXCAVHHS-SOYKGTTHSA-N
XLogP4.89
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135522918) is methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is RWGCGSGXCAVHHS-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-29(2)16-17-9-12-20(13-10-17)27-24(18-7-5-4-6-8-18)23-21-14-11-19(26(31)32-3)15-22(21)28-25(23)30/h4-15,28,30H,16H2,1-3H3/b27-24+.
What are the key properties of methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135522918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).