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

C28H21N5O5 — CID 78427308

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide
SMILESCn1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)nc(-c3ccc4c(c3)OCO4)c21
InChIInChI=1S/C28H21N5O5/c1-33-22-5-3-2-4-19(22)20-13-21(28(35)31-29-14-16-6-8-17(9-7-16)27(34)32-36)30-25(26(20)33)18-10-11-23-24(12-18)38-15-37-23/h2-14,36H,15H2,1H3,(H,31,35)(H,32,34)/b29-14+
InChIKeyOVYVTZCBSLEISZ-IPPBACCNSA-N
MW507.51 g/mol
LogP4.01
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide (PubChem CID 78427308) has the molecular formula C28H21N5O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide
PubChem CID78427308
Molecular FormulaC28H21N5O5
Molecular Weight507.51 g/mol
Exact Mass507.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide
SMILESCn1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)nc(-c3ccc4c(c3)OCO4)c21
InChIInChI=1S/C28H21N5O5/c1-33-22-5-3-2-4-19(22)20-13-21(28(35)31-29-14-16-6-8-17(9-7-16)27(34)32-36)30-25(26(20)33)18-10-11-23-24(12-18)38-15-37-23/h2-14,36H,15H2,1H3,(H,31,35)(H,32,34)/b29-14+
InChIKeyOVYVTZCBSLEISZ-IPPBACCNSA-N
XLogP4.01
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide (CID 78427308) is 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide is Cn1c2ccccc2c2cc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)nc(-c3ccc4c(c3)OCO4)c21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide?
The InChIKey is OVYVTZCBSLEISZ-IPPBACCNSA-N. The full InChI is InChI=1S/C28H21N5O5/c1-33-22-5-3-2-4-19(22)20-13-21(28(35)31-29-14-16-6-8-17(9-7-16)27(34)32-36)30-25(26(20)33)18-10-11-23-24(12-18)38-15-37-23/h2-14,36H,15H2,1H3,(H,31,35)(H,32,34)/b29-14+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-9-methylpyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 78427308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).