(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile

C21H17N5O — CID 1035636

IUPAC(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
SMILESC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1
InChIInChI=1S/C21H17N5O/c1-12-6-7-13-14(9-22)18(25)20(10-23,11-24)21(16(13)8-12)15-4-2-3-5-17(15)26-19(21)27/h2-5,7,12,16H,6,8,25H2,1H3,(H,26,27)/t12-,16+,21+/m0/s1
InChIKeySLCAPPSOGCMOQX-CFTTWAEZSA-N
MW355.40 g/mol
LogP2.63
Rot. Bonds

About (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile

(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile (PubChem CID 1035636) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile.

Molecular Properties

Compound Name(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
PubChem CID1035636
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
SMILESC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1
InChIInChI=1S/C21H17N5O/c1-12-6-7-13-14(9-22)18(25)20(10-23,11-24)21(16(13)8-12)15-4-2-3-5-17(15)26-19(21)27/h2-5,7,12,16H,6,8,25H2,1H3,(H,26,27)/t12-,16+,21+/m0/s1
InChIKeySLCAPPSOGCMOQX-CFTTWAEZSA-N
XLogP2.63
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 3762349
(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
(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
(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
2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 3646059
(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
CID 146949857
CID 146949857
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 845750
CID 101023241
CID 101023241
2'-amino-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-4a,6-dihydro-1H-quinoline]-3'-carbonitrile
CID 3460786
(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
CID 127053093

Frequently Asked Questions

What is the IUPAC name of (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile?
The IUPAC name of (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) is (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile.
What is the SMILES notation for (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile?
The canonical SMILES for (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile is C[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1.
What is the InChIKey of (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile?
The InChIKey is SLCAPPSOGCMOQX-CFTTWAEZSA-N. The full InChI is InChI=1S/C21H17N5O/c1-12-6-7-13-14(9-22)18(25)20(10-23,11-24)21(16(13)8-12)15-4-2-3-5-17(15)26-19(21)27/h2-5,7,12,16H,6,8,25H2,1H3,(H,26,27)/t12-,16+,21+/m0/s1.
What are the key properties of (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile?
(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile has a molecular weight of 355.40 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile is sourced from PubChem (CID 1035636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).