(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile

C26H26N4O2 — CID 98882099

IUPAC(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1CCc1ccc(OC)cc1
InChIInChI=1S/C26H26N4O2/c1-32-18-12-10-17(11-13-18)14-15-30-23-9-5-3-7-20(23)26(21(16-27)24(30)28)19-6-2-4-8-22(19)29-25(26)31/h2,4,6,8,10-13,21,28H,3,5,7,9,14-15H2,1H3,(H,29,31)/b28-24+/t21-,26-/m0/s1
InChIKeyZLGBBTWJNVRPHZ-AVPIEEAHSA-N
MW426.52 g/mol
LogP4.39
Rot. Bonds4

About (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile

(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile (PubChem CID 98882099) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile.

Molecular Properties

Compound Name(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
PubChem CID98882099
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1CCc1ccc(OC)cc1
InChIInChI=1S/C26H26N4O2/c1-32-18-12-10-17(11-13-18)14-15-30-23-9-5-3-7-20(23)26(21(16-27)24(30)28)19-6-2-4-8-22(19)29-25(26)31/h2,4,6,8,10-13,21,28H,3,5,7,9,14-15H2,1H3,(H,29,31)/b28-24+/t21-,26-/m0/s1
InChIKeyZLGBBTWJNVRPHZ-AVPIEEAHSA-N
XLogP4.39
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 91962311
(3S,3'R)-2'-imino-1'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 98588228
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
1'-(4-methoxyphenyl)-6'-(4-methoxyphenyl)imino-2,2'-dioxospiro[1H-indole-3,4'-piperidine]-3'-carbonitrile
CID 15366590
7-[2-(4-methoxyphenyl)ethyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946237
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile
CID 7236585
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
3-[(3S)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-3-phenyl-1H-indol-2-one
CID 139845149
(1'R,2'S,3S,3'aR)-1'-(4-methoxybenzoyl)-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98376204

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The IUPAC name of (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile (CID 98882099) is (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile.
What is the SMILES notation for (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The canonical SMILES for (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile is [H]/N=C1\[C@H](C#N)[C@@]2(C(=O)Nc3ccccc32)C2=C(CCCC2)N1CCc1ccc(OC)cc1.
What is the InChIKey of (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
The InChIKey is ZLGBBTWJNVRPHZ-AVPIEEAHSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-32-18-12-10-17(11-13-18)14-15-30-23-9-5-3-7-20(23)26(21(16-27)24(30)28)19-6-2-4-8-22(19)29-25(26)31/h2,4,6,8,10-13,21,28H,3,5,7,9,14-15H2,1H3,(H,29,31)/b28-24+/t21-,26-/m0/s1.
What are the key properties of (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile?
(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile is sourced from PubChem (CID 98882099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).