2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile

C21H17N5O — CID 73130085

IUPAC2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C21H17N5O/c1-26-17-9-5-4-8-16(17)21(19(26)27)15-7-3-2-6-13(15)14(10-22)18(25)20(21,11-23)12-24/h4-6,8-9,14-15,25H,2-3,7H2,1H3/b25-18+
InChIKeyZVIQWRQJXJOBFJ-XIEYBQDHSA-N
MW355.40 g/mol
LogP2.83
Rot. Bonds

About 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile

2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile (PubChem CID 73130085) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
PubChem CID73130085
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N
InChIInChI=1S/C21H17N5O/c1-26-17-9-5-4-8-16(17)21(19(26)27)15-7-3-2-6-13(15)14(10-22)18(25)20(21,11-23)12-24/h4-6,8-9,14-15,25H,2-3,7H2,1H3/b25-18+
InChIKeyZVIQWRQJXJOBFJ-XIEYBQDHSA-N
XLogP2.83
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,4aR,6S)-6-tert-butyl-2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 7307426
(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
CID 11859182
(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
CID 7103481
(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 51404862
2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 3646059
6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile
CID 73129410
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423

Frequently Asked Questions

What is the IUPAC name of 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The IUPAC name of 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile (CID 73130085) is 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The canonical SMILES for 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCCCC2C2(C(=O)N(C)c3ccccc32)C1(C#N)C#N.
What is the InChIKey of 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The InChIKey is ZVIQWRQJXJOBFJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H17N5O/c1-26-17-9-5-4-8-16(17)21(19(26)27)15-7-3-2-6-13(15)14(10-22)18(25)20(21,11-23)12-24/h4-6,8-9,14-15,25H,2-3,7H2,1H3/b25-18+.
What are the key properties of 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile has a molecular weight of 355.40 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile is sourced from PubChem (CID 73130085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).