[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate

C29H34N5O5S- — CID 167469943

IUPAC[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate
SMILESCc1cn(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCNC(=O)Nc4cccc(CS(=O)[O-])c4)CC3)cc12
InChIInChI=1S/C29H35N5O5S/c1-19-17-34(26-7-8-27(35)32-28(26)36)25-6-5-23(16-24(19)25)33-13-10-20(11-14-33)9-12-30-29(37)31-22-4-2-3-21(15-22)18-40(38)39/h2-6,15-17,20,26H,7-14,18H2,1H3,(H,38,39)(H2,30,31,37)(H,32,35,36)/p-1
InChIKeyGCPDXZRKQICNQP-UHFFFAOYSA-M
MW564.69 g/mol
LogP3.73
Rot. Bonds8

About [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate

[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate (PubChem CID 167469943) has the molecular formula C29H34N5O5S- and a molecular weight of 564.69 g/mol. Its IUPAC name is [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate
PubChem CID167469943
Molecular FormulaC29H34N5O5S-
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate
SMILESCc1cn(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCNC(=O)Nc4cccc(CS(=O)[O-])c4)CC3)cc12
InChIInChI=1S/C29H35N5O5S/c1-19-17-34(26-7-8-27(35)32-28(26)36)25-6-5-23(16-24(19)25)33-13-10-20(11-14-33)9-12-30-29(37)31-22-4-2-3-21(15-22)18-40(38)39/h2-6,15-17,20,26H,7-14,18H2,1H3,(H,38,39)(H2,30,31,37)(H,32,35,36)/p-1
InChIKeyGCPDXZRKQICNQP-UHFFFAOYSA-M
XLogP3.73
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
CID 123559413
1-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]-3-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]urea
CID 156517946
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91280982
3-(3-methylindol-1-yl)piperidine-2,6-dione
CID 138467080
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288
1-(3,4-dimethylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]methyl]urea
CID 151327500
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
CID 165153488
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate?
The IUPAC name of [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate (CID 167469943) is [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate.
What is the SMILES notation for [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate?
The canonical SMILES for [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate is Cc1cn(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCNC(=O)Nc4cccc(CS(=O)[O-])c4)CC3)cc12.
What is the InChIKey of [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate?
The InChIKey is GCPDXZRKQICNQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35N5O5S/c1-19-17-34(26-7-8-27(35)32-28(26)36)25-6-5-23(16-24(19)25)33-13-10-20(11-14-33)9-12-30-29(37)31-22-4-2-3-21(15-22)18-40(38)39/h2-6,15-17,20,26H,7-14,18H2,1H3,(H,38,39)(H2,30,31,37)(H,32,35,36)/p-1.
What are the key properties of [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate?
[3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate has a molecular weight of 564.69 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methylindol-5-yl]piperidin-4-yl]ethylcarbamoylamino]phenyl]methanesulfinate is sourced from PubChem (CID 167469943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).