methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate

C22H22N4O6 — CID 177380045

IUPACmethyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O6/c1-32-20(28)11-23-19(27)13-26(12-14-6-8-15(9-7-14)21(29)25-31)22(30)18-10-16-4-2-3-5-17(16)24-18/h2-10,24,31H,11-13H2,1H3,(H,23,27)(H,25,29)
InChIKeyDCQBXXILKOIKSK-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.22
Rot. Bonds8

About methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate

methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate (PubChem CID 177380045) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate
PubChem CID177380045
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Namemethyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O6/c1-32-20(28)11-23-19(27)13-26(12-14-6-8-15(9-7-14)21(29)25-31)22(30)18-10-16-4-2-3-5-17(16)24-18/h2-10,24,31H,11-13H2,1H3,(H,23,27)(H,25,29)
InChIKeyDCQBXXILKOIKSK-UHFFFAOYSA-N
XLogP1.22
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate (CID 177380045) is methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate?
The InChIKey is DCQBXXILKOIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-32-20(28)11-23-19(27)13-26(12-14-6-8-15(9-7-14)21(29)25-31)22(30)18-10-16-4-2-3-5-17(16)24-18/h2-10,24,31H,11-13H2,1H3,(H,23,27)(H,25,29).
What are the key properties of methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate?
methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate has a molecular weight of 438.44 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(hydroxycarbamoyl)phenyl]methyl-(1H-indole-2-carbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 177380045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).