N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide

C20H18N4O2 — CID 3983888

IUPACN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1cn(CC#N)c2ccccc12
InChIInChI=1S/C20H18N4O2/c1-14-7-8-17(19(11-14)26-2)20(25)23-22-12-15-13-24(10-9-21)18-6-4-3-5-16(15)18/h3-8,11-13H,10H2,1-2H3,(H,23,25)
InChIKeyAVXCUXIKUDNAJA-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.25
Rot. Bonds5

About N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide

N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide (PubChem CID 3983888) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
PubChem CID3983888
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1cn(CC#N)c2ccccc12
InChIInChI=1S/C20H18N4O2/c1-14-7-8-17(19(11-14)26-2)20(25)23-22-12-15-13-24(10-9-21)18-6-4-3-5-16(15)18/h3-8,11-13H,10H2,1-2H3,(H,23,25)
InChIKeyAVXCUXIKUDNAJA-UHFFFAOYSA-N
XLogP3.25
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3902077
2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 3973281
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535
2,4-dimethoxy-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 6187592
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6144806
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 5104656
2-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-methylbenzamide
CID 126059458
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
2-hydroxy-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 126378231
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide?
The IUPAC name of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide (CID 3983888) is N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide?
The canonical SMILES for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide is COc1cc(C)ccc1C(=O)NN=Cc1cn(CC#N)c2ccccc12.
What is the InChIKey of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide?
The InChIKey is AVXCUXIKUDNAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-7-8-17(19(11-14)26-2)20(25)23-22-12-15-13-24(10-9-21)18-6-4-3-5-16(15)18/h3-8,11-13H,10H2,1-2H3,(H,23,25).
What are the key properties of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide?
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide has a molecular weight of 346.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide is sourced from PubChem (CID 3983888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).