1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide

C18H14N4O5 — CID 4507616

IUPAC1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
SMILESCn1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c2ccccc21
InChIInChI=1S/C18H14N4O5/c1-21-9-13(12-4-2-3-5-14(12)21)18(23)20-19-8-11-6-16-17(27-10-26-16)7-15(11)22(24)25/h2-9H,10H2,1H3,(H,20,23)
InChIKeyXBLUXMAPZAGZNA-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.58
Rot. Bonds4

About 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide

1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide (PubChem CID 4507616) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
PubChem CID4507616
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide
SMILESCn1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c2ccccc21
InChIInChI=1S/C18H14N4O5/c1-21-9-13(12-4-2-3-5-14(12)21)18(23)20-19-8-11-6-16-17(27-10-26-16)7-15(11)22(24)25/h2-9H,10H2,1H3,(H,20,23)
InChIKeyXBLUXMAPZAGZNA-UHFFFAOYSA-N
XLogP2.58
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide (CID 4507616) is 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide is Cn1cc(C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c2ccccc21.
What is the InChIKey of 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide?
The InChIKey is XBLUXMAPZAGZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-21-9-13(12-4-2-3-5-14(12)21)18(23)20-19-8-11-6-16-17(27-10-26-16)7-15(11)22(24)25/h2-9H,10H2,1H3,(H,20,23).
What are the key properties of 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide?
1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide has a molecular weight of 366.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]indole-3-carboxamide is sourced from PubChem (CID 4507616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).