tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate

C25H23N5O5 — CID 78427442

IUPACtert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)ncc21
InChIInChI=1S/C25H23N5O5/c1-25(2,3)35-24(33)30-20-7-5-4-6-17(20)18-12-19(26-14-21(18)30)23(32)28-27-13-15-8-10-16(11-9-15)22(31)29-34/h4-14,34H,1-3H3,(H,28,32)(H,29,31)/b27-13+
InChIKeyVBJSDDODPVLGDS-UVHMKAGCSA-N
MW473.49 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate

tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate (PubChem CID 78427442) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
PubChem CID78427442
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)ncc21
InChIInChI=1S/C25H23N5O5/c1-25(2,3)35-24(33)30-20-7-5-4-6-17(20)18-12-19(26-14-21(18)30)23(32)28-27-13-15-8-10-16(11-9-15)22(31)29-34/h4-14,34H,1-3H3,(H,28,32)(H,29,31)/b27-13+
InChIKeyVBJSDDODPVLGDS-UVHMKAGCSA-N
XLogP3.86
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427312
tert-butyl 3-[2-(hydroxyamino)oxyethylcarbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 141337720
N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide
CID 22888326
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 1010292
1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide
CID 78427308
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
4-N-hydroxy-1-N-[(E)-[4-[4-[(E)-[[4-(hydroxycarbamoyl)benzoyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 135613044
N-[(E)-benzylideneamino]-4-(carbazol-9-ylmethyl)benzamide
CID 177459672
4-N-hydroxy-1-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 135883029
N-[[4-(3-carbazol-9-yl-2-hydroxypropoxy)phenyl]methylideneamino]benzamide
CID 4199818
3,5-dibromo-4-hydroxy-N-[(E)-(9-methylcarbazol-3-yl)methylideneamino]benzamide
CID 25237250
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate (CID 78427442) is tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)ncc21.
What is the InChIKey of tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The InChIKey is VBJSDDODPVLGDS-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-25(2,3)35-24(33)30-20-7-5-4-6-17(20)18-12-19(26-14-21(18)30)23(32)28-27-13-15-8-10-16(11-9-15)22(31)29-34/h4-14,34H,1-3H3,(H,28,32)(H,29,31)/b27-13+.
What are the key properties of tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate has a molecular weight of 473.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 78427442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).