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

C27H20ClN5O — CID 3646059

IUPAC2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C2CCCC=C12
InChIInChI=1S/C27H20ClN5O/c28-18-11-9-17(10-12-18)14-33-23-8-4-3-7-22(23)27(25(33)34)21-6-2-1-5-19(21)20(13-29)24(32)26(27,15-30)16-31/h3-5,7-12,21H,1-2,6,14,32H2
InChIKeySSIPYSVUQFZIQN-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.63
Rot. Bonds2

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

2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile (PubChem CID 3646059) has the molecular formula C27H20ClN5O and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
PubChem CID3646059
Molecular FormulaC27H20ClN5O
Molecular Weight465.94 g/mol
Exact Mass465.14
IUPAC Name2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C2CCCC=C12
InChIInChI=1S/C27H20ClN5O/c28-18-11-9-17(10-12-18)14-33-23-8-4-3-7-22(23)27(25(33)34)21-6-2-1-5-19(21)20(13-29)24(32)26(27,15-30)16-31/h3-5,7-12,21H,1-2,6,14,32H2
InChIKeySSIPYSVUQFZIQN-UHFFFAOYSA-N
XLogP4.63
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
CID 102130172
1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436430
1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436429
(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'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
1'-[(4-chlorophenyl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3263594
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
(3R)-3-[(1R,5R)-5-tert-butyl-2-oxocyclohexyl]-1-[(4-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 100824232
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
CID 102045340
1-benzyl-1'',4'-dimethyl-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436423
12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
CID 122371360

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile (CID 3646059) is 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)C2CCCC=C12.
What is the InChIKey of 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The InChIKey is SSIPYSVUQFZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O/c28-18-11-9-17(10-12-18)14-33-23-8-4-3-7-22(23)27(25(33)34)21-6-2-1-5-19(21)20(13-29)24(32)26(27,15-30)16-31/h3-5,7-12,21H,1-2,6,14,32H2.
What are the key properties of 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile has a molecular weight of 465.94 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile is sourced from PubChem (CID 3646059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).