N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide

C22H16N4O — CID 3429535

IUPACN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESN#CCn1cc(C=NNC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/C22H16N4O/c23-11-12-26-15-19(20-7-3-4-8-21(20)26)14-24-25-22(27)18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13-15H,12H2,(H,25,27)
InChIKeyDHRJYVHQUZKKSH-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.08
Rot. Bonds4

About N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide

N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 3429535) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
PubChem CID3429535
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC NameN-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESN#CCn1cc(C=NNC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIInChI=1S/C22H16N4O/c23-11-12-26-15-19(20-7-3-4-8-21(20)26)14-24-25-22(27)18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13-15H,12H2,(H,25,27)
InChIKeyDHRJYVHQUZKKSH-UHFFFAOYSA-N
XLogP4.08
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376065
5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3902077
N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 126184329
2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
CID 126381062
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
N-[(E)-(2-hydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135608250
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 4266153

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide (CID 3429535) is N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide is N#CCn1cc(C=NNC(=O)c2ccc3ccccc3c2)c2ccccc21.
What is the InChIKey of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The InChIKey is DHRJYVHQUZKKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c23-11-12-26-15-19(20-7-3-4-8-21(20)26)14-24-25-22(27)18-10-9-16-5-1-2-6-17(16)13-18/h1-10,13-15H,12H2,(H,25,27).
What are the key properties of N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide?
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 3429535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).