N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide

C30H25N3O4 — CID 2379582

IUPACN'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide
SMILESC/C(=C/Cc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C30H25N3O4/c1-19(8-9-20-12-15-26-27(16-20)37-18-36-26)31-32-29(34)23-13-10-21(11-14-23)17-33-25-7-3-5-22-4-2-6-24(28(22)25)30(33)35/h2-8,10-16,31H,9,17-18H2,1H3,(H,32,34)/b19-8-
InChIKeyVQQBMPDEGNNNSF-UWVJOHFNSA-N
MW491.55 g/mol
LogP5.11
Rot. Bonds7

About N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide

N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide (PubChem CID 2379582) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide
PubChem CID2379582
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC NameN'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide
SMILESC/C(=C/Cc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C30H25N3O4/c1-19(8-9-20-12-15-26-27(16-20)37-18-36-26)31-32-29(34)23-13-10-21(11-14-23)17-33-25-7-3-5-22-4-2-6-24(28(22)25)30(33)35/h2-8,10-16,31H,9,17-18H2,1H3,(H,32,34)/b19-8-
InChIKeyVQQBMPDEGNNNSF-UWVJOHFNSA-N
XLogP5.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide (CID 2379582) is N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide is C/C(=C/Cc1ccc2c(c1)OCO2)NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide?
The InChIKey is VQQBMPDEGNNNSF-UWVJOHFNSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-19(8-9-20-12-15-26-27(16-20)37-18-36-26)31-32-29(34)23-13-10-21(11-14-23)17-33-25-7-3-5-22-4-2-6-24(28(22)25)30(33)35/h2-8,10-16,31H,9,17-18H2,1H3,(H,32,34)/b19-8-.
What are the key properties of N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide?
N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide has a molecular weight of 491.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 2379582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).