(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide

C39H42N6O5 — CID 167565744

IUPAC(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1ccc(CN(CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C39H42N6O5/c1-40-34(46)18-16-26-12-14-27(15-13-26)25-44(23-20-28-24-42-31-10-4-3-8-29(28)31)22-6-2-5-21-41-32-11-7-9-30-36(32)39(50)45(38(30)49)33-17-19-35(47)43-37(33)48/h3-4,7-16,18,24,33,41-42H,2,5-6,17,19-23,25H2,1H3,(H,40,46)(H,43,47,48)/b18-16+
InChIKeySAPPYUTXJWXRJZ-FBMGVBCBSA-N
MW674.80 g/mol
LogP4.66
Rot. Bonds15

About (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide

(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide (PubChem CID 167565744) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
PubChem CID167565744
Molecular FormulaC39H42N6O5
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC Name(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1ccc(CN(CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C39H42N6O5/c1-40-34(46)18-16-26-12-14-27(15-13-26)25-44(23-20-28-24-42-31-10-4-3-8-29(28)31)22-6-2-5-21-41-32-11-7-9-30-36(32)39(50)45(38(30)49)33-17-19-35(47)43-37(33)48/h3-4,7-16,18,24,33,41-42H,2,5-6,17,19-23,25H2,1H3,(H,40,46)(H,43,47,48)/b18-16+
InChIKeySAPPYUTXJWXRJZ-FBMGVBCBSA-N
XLogP4.66
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
CID 167565743
(E)-3-[4-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 166057415
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
tert-butyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylcarbamate
CID 139373757
4-[3-(diethylamino)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168941433
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
CID 142124083
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide (CID 167565744) is (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1ccc(CN(CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is SAPPYUTXJWXRJZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-40-34(46)18-16-26-12-14-27(15-13-26)25-44(23-20-28-24-42-31-10-4-3-8-29(28)31)22-6-2-5-21-41-32-11-7-9-30-36(32)39(50)45(38(30)49)33-17-19-35(47)43-37(33)48/h3-4,7-16,18,24,33,41-42H,2,5-6,17,19-23,25H2,1H3,(H,40,46)(H,43,47,48)/b18-16+.
What are the key properties of (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?
(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 674.80 g/mol, XLogP of 4.66, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 167565744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).