1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H33N3O9 — CID 136504194

IUPAC1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC/C(=N\OCC(O)CNC(C)(C)C)c1c[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H25N3O2.C6H8O7/c1-12(15-10-18-16-8-6-5-7-14(15)16)20-22-11-13(21)9-19-17(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,10,13,18-19,21H,9,11H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;
InChIKeyZSJLPYNNXRNIFC-BGDWDFROSA-N
MW495.53 g/mol
LogP1.41
Rot. Bonds11

About 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 136504194) has the molecular formula C23H33N3O9 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID136504194
Molecular FormulaC23H33N3O9
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC Name1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC/C(=N\OCC(O)CNC(C)(C)C)c1c[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H25N3O2.C6H8O7/c1-12(15-10-18-16-8-6-5-7-14(15)16)20-22-11-13(21)9-19-17(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,10,13,18-19,21H,9,11H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;
InChIKeyZSJLPYNNXRNIFC-BGDWDFROSA-N
XLogP1.41
TPSA201.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 51.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 136504194) is 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C/C(=N\OCC(O)CNC(C)(C)C)c1c[nH]c2ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZSJLPYNNXRNIFC-BGDWDFROSA-N. The full InChI is InChI=1S/C17H25N3O2.C6H8O7/c1-12(15-10-18-16-8-6-5-7-14(15)16)20-22-11-13(21)9-19-17(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-8,10,13,18-19,21H,9,11H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b20-12+;.
What are the key properties of 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 1.41, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 136504194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).