N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C21H17N5O6 — CID 3968013

IUPACN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cn(CC(N)=O)c4ccccc34)oc12
InChIInChI=1S/C21H17N5O6/c1-31-17-8-14(26(29)30)6-12-7-18(32-20(12)17)21(28)24-23-9-13-10-25(11-19(22)27)16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H2,22,27)(H,24,28)
InChIKeyUQETZGRGESUNRS-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.55
Rot. Bonds7

About N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 3968013) has the molecular formula C21H17N5O6 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID3968013
Molecular FormulaC21H17N5O6
Molecular Weight435.40 g/mol
Exact Mass435.12
IUPAC NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cn(CC(N)=O)c4ccccc34)oc12
InChIInChI=1S/C21H17N5O6/c1-31-17-8-14(26(29)30)6-12-7-18(32-20(12)17)21(28)24-23-9-13-10-25(11-19(22)27)16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H2,22,27)(H,24,28)
InChIKeyUQETZGRGESUNRS-UHFFFAOYSA-N
XLogP2.55
TPSA154.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-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

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 3342706
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3919047
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 21374231
N-[(Z)-(1-benzamido-2,5-dimethylpyrrol-3-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126206335
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126098927
7-methoxy-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 50856409
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3895433
methyl 2-[3-[[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetate
CID 3334628
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 71947279

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 3968013) is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cn(CC(N)=O)c4ccccc34)oc12.
What is the InChIKey of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is UQETZGRGESUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6/c1-31-17-8-14(26(29)30)6-12-7-18(32-20(12)17)21(28)24-23-9-13-10-25(11-19(22)27)16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H2,22,27)(H,24,28).
What are the key properties of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3968013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).