(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile

C33H25N3O2 — CID 139046861

IUPAC(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(C/C=C/c3ccccc3)cccc2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C33H25N3O2/c34-21-28-31(35)38-30-25(16-9-15-23-11-3-1-4-12-23)17-10-19-27(30)33(28)26-18-7-8-20-29(26)36(32(33)37)22-24-13-5-2-6-14-24/h1-15,17-20H,16,22,35H2/b15-9+/t33-/m1/s1
InChIKeyHXHRJVFLVZZPHS-JTFOUMCWSA-N
MW495.58 g/mol
LogP5.86
Rot. Bonds5

About (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile

(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile (PubChem CID 139046861) has the molecular formula C33H25N3O2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile
PubChem CID139046861
Molecular FormulaC33H25N3O2
Molecular Weight495.58 g/mol
Exact Mass495.19
IUPAC Name(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(C/C=C/c3ccccc3)cccc2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C33H25N3O2/c34-21-28-31(35)38-30-25(16-9-15-23-11-3-1-4-12-23)17-10-19-27(30)33(28)26-18-7-8-20-29(26)36(32(33)37)22-24-13-5-2-6-14-24/h1-15,17-20H,16,22,35H2/b15-9+/t33-/m1/s1
InChIKeyHXHRJVFLVZZPHS-JTFOUMCWSA-N
XLogP5.86
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
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CID 95862714
12-amino-1'-benzyl-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 122371363
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
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CID 1402881
(3R)-6'-amino-3'-methyl-1-[(4-methylphenyl)methyl]-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2024411
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 51566995
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
propan-2-yl (3R)-6'-amino-1-[(3-bromophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 92652286
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile (CID 139046861) is (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile is N#CC1=C(N)Oc2c(C/C=C/c3ccccc3)cccc2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile?
The InChIKey is HXHRJVFLVZZPHS-JTFOUMCWSA-N. The full InChI is InChI=1S/C33H25N3O2/c34-21-28-31(35)38-30-25(16-9-15-23-11-3-1-4-12-23)17-10-19-27(30)33(28)26-18-7-8-20-29(26)36(32(33)37)22-24-13-5-2-6-14-24/h1-15,17-20H,16,22,35H2/b15-9+/t33-/m1/s1.
What are the key properties of (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile?
(4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 495.58 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1'-benzyl-2'-oxo-8-[(E)-3-phenylprop-2-enyl]spiro[chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 139046861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).