1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide

C27H19N5O5 — CID 78426902

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NO)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H19N5O5/c33-26(32-35)16-7-5-15(6-8-16)13-28-31-27(34)21-12-19-18-3-1-2-4-20(18)29-25(19)24(30-21)17-9-10-22-23(11-17)37-14-36-22/h1-13,29,35H,14H2,(H,31,34)(H,32,33)/b28-13+
InChIKeyZROJKEHWNFAHMG-XODNFHPESA-N
MW493.48 g/mol
LogP3.99
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 78426902) has the molecular formula C27H19N5O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID78426902
Molecular FormulaC27H19N5O5
Molecular Weight493.48 g/mol
Exact Mass493.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NO)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H19N5O5/c33-26(32-35)16-7-5-15(6-8-16)13-28-31-27(34)21-12-19-18-3-1-2-4-20(18)29-25(19)24(30-21)17-9-10-22-23(11-17)37-14-36-22/h1-13,29,35H,14H2,(H,31,34)(H,32,33)/b28-13+
InChIKeyZROJKEHWNFAHMG-XODNFHPESA-N
XLogP3.99
TPSA137.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide
CID 78427308
1-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217319
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57395669
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)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
CID 78427312
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 78426902) is 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(NO)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ZROJKEHWNFAHMG-XODNFHPESA-N. The full InChI is InChI=1S/C27H19N5O5/c33-26(32-35)16-7-5-15(6-8-16)13-28-31-27(34)21-12-19-18-3-1-2-4-20(18)29-25(19)24(30-21)17-9-10-22-23(11-17)37-14-36-22/h1-13,29,35H,14H2,(H,31,34)(H,32,33)/b28-13+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 493.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 78426902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).