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

C21H18N4O4 — CID 3342706

IUPACN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NN=Cc3cn(CC(N)=O)c4ccccc34)oc12
InChIInChI=1S/C21H18N4O4/c1-28-17-8-4-5-13-9-18(29-20(13)17)21(27)24-23-10-14-11-25(12-19(22)26)16-7-3-2-6-15(14)16/h2-11H,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyPRQURYUAMFAWQL-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.65
Rot. Bonds6

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

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 3342706) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID3342706
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NN=Cc3cn(CC(N)=O)c4ccccc34)oc12
InChIInChI=1S/C21H18N4O4/c1-28-17-8-4-5-13-9-18(29-20(13)17)21(27)24-23-10-14-11-25(12-19(22)26)16-7-3-2-6-15(14)16/h2-11H,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyPRQURYUAMFAWQL-UHFFFAOYSA-N
XLogP2.65
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3919047
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
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
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
7-methoxy-N-[(Z)-(1-methylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50853406
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 137051285
N-[(Z)-[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 6372429
5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022240
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 3973281

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 3342706) is N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(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-1-benzofuran-2-carboxamide?
The InChIKey is PRQURYUAMFAWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-28-17-8-4-5-13-9-18(29-20(13)17)21(27)24-23-10-14-11-25(12-19(22)26)16-7-3-2-6-15(14)16/h2-11H,12H2,1H3,(H2,22,26)(H,24,27).
What are the key properties of N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3342706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).