N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C29H22N4O2 — CID 4665748

IUPACN-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C29H22N4O2/c1-35-28-15-21-9-3-2-8-20(21)14-26(28)29(34)32-31-17-24-19-33(27-13-7-6-12-25(24)27)18-23-11-5-4-10-22(23)16-30/h2-15,17,19H,18H2,1H3,(H,32,34)
InChIKeyMVJYOPKVJNKJOF-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.49
Rot. Bonds6

About N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 4665748) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID4665748
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC NameN-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NN=Cc1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C29H22N4O2/c1-35-28-15-21-9-3-2-8-20(21)14-26(28)29(34)32-31-17-24-19-33(27-13-7-6-12-25(24)27)18-23-11-5-4-10-22(23)16-30/h2-15,17,19H,18H2,1H3,(H,32,34)
InChIKeyMVJYOPKVJNKJOF-UHFFFAOYSA-N
XLogP5.49
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.49
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

N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377852
2,4-dimethoxy-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 6187592
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
N-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370346
N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6138625
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3389420
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3902077

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 4665748) is N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NN=Cc1cn(Cc2ccccc2C#N)c2ccccc12.
What is the InChIKey of N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is MVJYOPKVJNKJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-35-28-15-21-9-3-2-8-20(21)14-26(28)29(34)32-31-17-24-19-33(27-13-7-6-12-25(24)27)18-23-11-5-4-10-22(23)16-30/h2-15,17,19H,18H2,1H3,(H,32,34).
What are the key properties of N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 4665748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).