N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide

C22H27N5O3 — CID 40542324

IUPACN-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCC(C)(CO)NC[C@H](O)Cn1cc(/C=N\NC(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-22(2,15-28)24-12-18(29)14-27-13-17(19-5-3-4-6-20(19)27)11-25-26-21(30)16-7-9-23-10-8-16/h3-11,13,18,24,28-29H,12,14-15H2,1-2H3,(H,26,30)/b25-11-/t18-/m0/s1
InChIKeyFESDCEOKQFQKKG-FBFXLOEOSA-N
MW409.49 g/mol
LogP1.52
Rot. Bonds9

About N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 40542324) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID40542324
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCC(C)(CO)NC[C@H](O)Cn1cc(/C=N\NC(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-22(2,15-28)24-12-18(29)14-27-13-17(19-5-3-4-6-20(19)27)11-25-26-21(30)16-7-9-23-10-8-16/h3-11,13,18,24,28-29H,12,14-15H2,1-2H3,(H,26,30)/b25-11-/t18-/m0/s1
InChIKeyFESDCEOKQFQKKG-FBFXLOEOSA-N
XLogP1.52
TPSA111.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.52
H-Bond Donors ≤ 54
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

N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
N-[(Z)-[1-(benzenesulfonyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 139220768
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
3-acetamido-N-[(1-ethylindol-3-yl)methylideneamino]benzamide
CID 967738
N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide
CID 4605213
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 1275740
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
N-[(Z)-(1-butylindol-3-yl)methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818836

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 40542324) is N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide is CC(C)(CO)NC[C@H](O)Cn1cc(/C=N\NC(=O)c2ccncc2)c2ccccc21.
What is the InChIKey of N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is FESDCEOKQFQKKG-FBFXLOEOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,15-28)24-12-18(29)14-27-13-17(19-5-3-4-6-20(19)27)11-25-26-21(30)16-7-9-23-10-8-16/h3-11,13,18,24,28-29H,12,14-15H2,1-2H3,(H,26,30)/b25-11-/t18-/m0/s1.
What are the key properties of N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]indol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 40542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).