(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione

C39H27FN2O3 — CID 166446904

IUPAC(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione
SMILESCc1ccc2c(c1)/C(=C1\C(=O)c3ccccc3C13C(=O)N(Cc1ccccc1)c1ccc(F)cc13)C(=O)N2Cc1ccccc1
InChIInChI=1S/C39H27FN2O3/c1-24-16-18-32-29(20-24)34(37(44)41(32)22-25-10-4-2-5-11-25)35-36(43)28-14-8-9-15-30(28)39(35)31-21-27(40)17-19-33(31)42(38(39)45)23-26-12-6-3-7-13-26/h2-21H,22-23H2,1H3/b35-34-
InChIKeyRUJJPPXCYQUMTE-KNWKATPGSA-N
MW590.65 g/mol
LogP7.16
Rot. Bonds4

About (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione

(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione (PubChem CID 166446904) has the molecular formula C39H27FN2O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione.

Molecular Properties

Compound Name(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione
PubChem CID166446904
Molecular FormulaC39H27FN2O3
Molecular Weight590.65 g/mol
Exact Mass590.20
IUPAC Name(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione
SMILESCc1ccc2c(c1)/C(=C1\C(=O)c3ccccc3C13C(=O)N(Cc1ccccc1)c1ccc(F)cc13)C(=O)N2Cc1ccccc1
InChIInChI=1S/C39H27FN2O3/c1-24-16-18-32-29(20-24)34(37(44)41(32)22-25-10-4-2-5-11-25)35-36(43)28-14-8-9-15-30(28)39(35)31-21-27(40)17-19-33(31)42(38(39)45)23-26-12-6-3-7-13-26/h2-21H,22-23H2,1H3/b35-34-
InChIKeyRUJJPPXCYQUMTE-KNWKATPGSA-N
XLogP7.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 12005683
(1S,2S,3S,10bR)-3-benzoyl-2-(4-fluorobenzoyl)spiro[3,10b-dihydro-2H-pyrrol[2,1-a]isoquinoline-1,3''-indoline]-2''-one
CID 15944915
2-(2-Methylphenyl)-5-[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1039704
1H-Isoindole-1,3(2H)-dione, 5,5'-carbonylbis[2-(4-acetylphenyl)-
CID 1380691
5,5'-carbonylbis[2-(2-biphenylyl)-1H-isoindole-1,3(2H)-dione]
CID 2832552
CID 49799895
CID 49799895
CID 49799905
CID 49799905
CID 49799906
CID 49799906
2-[4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione
CID 73349267
2-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-4,10-diphenylindeno[1,2-f]isoindole-1,3,9-trione
CID 73353802
4,10-Diphenyl-2-[4-(4-phenylpiperazin-1-yl)butyl]indeno[1,2-f]isoindole-1,3,9-trione
CID 73355332
19-[4-[4-(4-Acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
CID 73356873

Frequently Asked Questions

What is the IUPAC name of (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione?
The IUPAC name of (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione (CID 166446904) is (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione.
What is the SMILES notation for (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione?
The canonical SMILES for (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione is Cc1ccc2c(c1)/C(=C1\C(=O)c3ccccc3C13C(=O)N(Cc1ccccc1)c1ccc(F)cc13)C(=O)N2Cc1ccccc1.
What is the InChIKey of (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione?
The InChIKey is RUJJPPXCYQUMTE-KNWKATPGSA-N. The full InChI is InChI=1S/C39H27FN2O3/c1-24-16-18-32-29(20-24)34(37(44)41(32)22-25-10-4-2-5-11-25)35-36(43)28-14-8-9-15-30(28)39(35)31-21-27(40)17-19-33(31)42(38(39)45)23-26-12-6-3-7-13-26/h2-21H,22-23H2,1H3/b35-34-.
What are the key properties of (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione?
(2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione has a molecular weight of 590.65 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1'-benzyl-2-(1-benzyl-5-methyl-2-oxoindol-3-ylidene)-5'-fluorospiro[indene-3,3'-indole]-1,2'-dione is sourced from PubChem (CID 166446904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).