N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol

C22H32N4O6 — CID 171517761

IUPACN-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
SMILESC/C(=N/OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC1)C(O)C(C)O.CO
InChIInChI=1S/C21H28N4O5.CH4O/c1-13(20(28)14(2)26)24-30-12-19(27)23-18(21(29)25-8-5-9-25)10-15-11-22-17-7-4-3-6-16(15)17;1-2/h3-4,6-7,11,14,18,20,22,26,28H,5,8-10,12H2,1-2H3,(H,23,27);2H,1H3/b24-13-;
InChIKeyLLPPQVDIXZUPIT-QFPZOENFSA-N
MW448.52 g/mol
LogP0.17
Rot. Bonds9

About N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol

N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol (PubChem CID 171517761) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol.

Molecular Properties

Compound NameN-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
PubChem CID171517761
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC NameN-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol
SMILESC/C(=N/OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC1)C(O)C(C)O.CO
InChIInChI=1S/C21H28N4O5.CH4O/c1-13(20(28)14(2)26)24-30-12-19(27)23-18(21(29)25-8-5-9-25)10-15-11-22-17-7-4-3-6-16(15)17;1-2/h3-4,6-7,11,14,18,20,22,26,28H,5,8-10,12H2,1-2H3,(H,23,27);2H,1H3/b24-13-;
InChIKeyLLPPQVDIXZUPIT-QFPZOENFSA-N
XLogP0.17
TPSA147.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(E)-[(3S)-5,6-dihydroxy-3-methoxy-2,2-dimethylheptan-4-ylidene]amino]oxy-N-[1-(3,3-dimethylazetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 170263333
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide
CID 171517753
(2S)-2-[[2-[(E)-[(2S,4R,5R)-4,5-dihydroxy-2-methoxyhexan-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-(1H-indol-3-ylmethyl)propanamide
CID 146550749
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
(2S)-2-[[2-[(E)-[(5S)-2,3-dihydroxy-5-methoxy-6-methylheptan-4-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 146550830
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-methoxybenzamide
CID 110286402
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-phenylsulfanylacetamide
CID 42698658
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol?
The IUPAC name of N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol (CID 171517761) is N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol.
What is the SMILES notation for N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol?
The canonical SMILES for N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol is C/C(=N/OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC1)C(O)C(C)O.CO.
What is the InChIKey of N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol?
The InChIKey is LLPPQVDIXZUPIT-QFPZOENFSA-N. The full InChI is InChI=1S/C21H28N4O5.CH4O/c1-13(20(28)14(2)26)24-30-12-19(27)23-18(21(29)25-8-5-9-25)10-15-11-22-17-7-4-3-6-16(15)17;1-2/h3-4,6-7,11,14,18,20,22,26,28H,5,8-10,12H2,1-2H3,(H,23,27);2H,1H3/b24-13-;.
What are the key properties of N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol?
N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol has a molecular weight of 448.52 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxyacetamide;methanol is sourced from PubChem (CID 171517761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).