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

C20H15N5O — CID 11859182

IUPAC(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H15N5O/c21-9-13-12-5-1-2-6-14(12)20(19(10-22,11-23)17(13)24)15-7-3-4-8-16(15)25-18(20)26/h3-5,7-8,13-14,24H,1-2,6H2,(H,25,26)/b24-17+/t13-,14+,20+/m0/s1
InChIKeyBMLVOYDODUZWDA-YBQXXWATSA-N
MW341.37 g/mol
LogP2.81
Rot. Bonds

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

(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile (PubChem CID 11859182) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile.

Molecular Properties

Compound Name(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
PubChem CID11859182
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@]2(C(=O)Nc3ccccc32)C1(C#N)C#N
InChIInChI=1S/C20H15N5O/c21-9-13-12-5-1-2-6-14(12)20(19(10-22,11-23)17(13)24)15-7-3-4-8-16(15)25-18(20)26/h3-5,7-8,13-14,24H,1-2,6H2,(H,25,26)/b24-17+/t13-,14+,20+/m0/s1
InChIKeyBMLVOYDODUZWDA-YBQXXWATSA-N
XLogP2.81
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

(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
2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 73130085
(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
CID 11898430
(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
(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6929671
(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 1035636
2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 3762349
(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
CID 127053093
(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
CID 135002693
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
CID 101474693
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627

Frequently Asked Questions

What is the IUPAC name of (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile?
The IUPAC name of (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) is (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile.
What is the SMILES notation for (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile?
The canonical SMILES for (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2[C@@]2(C(=O)Nc3ccccc32)C1(C#N)C#N.
What is the InChIKey of (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile?
The InChIKey is BMLVOYDODUZWDA-YBQXXWATSA-N. The full InChI is InChI=1S/C20H15N5O/c21-9-13-12-5-1-2-6-14(12)20(19(10-22,11-23)17(13)24)15-7-3-4-8-16(15)25-18(20)26/h3-5,7-8,13-14,24H,1-2,6H2,(H,25,26)/b24-17+/t13-,14+,20+/m0/s1.
What are the key properties of (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile?
(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile has a molecular weight of 341.37 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile is sourced from PubChem (CID 11859182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).