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

C27H26N4O4 — CID 135929171

IUPACmethyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(NC(=O)CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H26N4O4/c1-31(2)16-23(32)28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,30,33H,16H2,1-3H3,(H,28,32)/b29-25+
InChIKeyIUBQVTHEJRUKTF-XLVZBRSZSA-N
MW470.53 g/mol
LogP4.33
Rot. Bonds7

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

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135929171) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135929171
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namemethyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(NC(=O)CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H26N4O4/c1-31(2)16-23(32)28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,30,33H,16H2,1-3H3,(H,28,32)/b29-25+
InChIKeyIUBQVTHEJRUKTF-XLVZBRSZSA-N
XLogP4.33
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135929171) is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(NC(=O)CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is IUBQVTHEJRUKTF-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-31(2)16-23(32)28-19-10-12-20(13-11-19)29-25(17-7-5-4-6-8-17)24-21-14-9-18(27(34)35-3)15-22(21)30-26(24)33/h4-15,30,33H,16H2,1-3H3,(H,28,32)/b29-25+.
What are the key properties of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135929171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).