N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide

C43H46F2N6O6S — CID 138630172

IUPACN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCNCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C43H46F2N6O6S/c44-43(45)18-15-29(16-19-43)50-25-32(26-7-5-8-27(23-26)39(46)58)30-12-11-28(24-34(30)50)48-37(53)17-21-47-20-3-1-2-4-22-57-35-10-6-9-31-38(35)42(56)51(41(31)55)33-13-14-36(52)49-40(33)54/h5-12,23-25,29,33,47H,1-4,13-22H2,(H2,46,58)(H,48,53)(H,49,52,54)
InChIKeyPVICNIGQYJIENL-UHFFFAOYSA-N
MW812.94 g/mol
LogP6.65
Rot. Bonds16

About N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide (PubChem CID 138630172) has the molecular formula C43H46F2N6O6S and a molecular weight of 812.94 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide.

Molecular Properties

Compound NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide
PubChem CID138630172
Molecular FormulaC43H46F2N6O6S
Molecular Weight812.94 g/mol
Exact Mass812.32
IUPAC NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCNCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C43H46F2N6O6S/c44-43(45)18-15-29(16-19-43)50-25-32(26-7-5-8-27(23-26)39(46)58)30-12-11-28(24-34(30)50)48-37(53)17-21-47-20-3-1-2-4-22-57-35-10-6-9-31-38(35)42(56)51(41(31)55)33-13-14-36(52)49-40(33)54/h5-12,23-25,29,33,47H,1-4,13-22H2,(H2,46,58)(H,48,53)(H,49,52,54)
InChIKeyPVICNIGQYJIENL-UHFFFAOYSA-N
XLogP6.65
TPSA164.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide?
The IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide (CID 138630172) is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide.
What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide?
The canonical SMILES for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCNCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1.
What is the InChIKey of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide?
The InChIKey is PVICNIGQYJIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N6O6S/c44-43(45)18-15-29(16-19-43)50-25-32(26-7-5-8-27(23-26)39(46)58)30-12-11-28(24-34(30)50)48-37(53)17-21-47-20-3-1-2-4-22-57-35-10-6-9-31-38(35)42(56)51(41(31)55)33-13-14-36(52)49-40(33)54/h5-12,23-25,29,33,47H,1-4,13-22H2,(H2,46,58)(H,48,53)(H,49,52,54).
What are the key properties of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide?
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide has a molecular weight of 812.94 g/mol, XLogP of 6.65, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]propanamide is sourced from PubChem (CID 138630172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).