N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide

C44H49F2N7O6S — CID 138628564

IUPACN-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
SMILESNC(S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCN4CCN(CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc23)c1
InChIInChI=1S/C44H49F2N7O6S/c45-44(46)15-12-30(13-16-44)52-26-33(27-4-1-5-28(24-27)40(47)60)31-9-8-29(25-35(31)52)48-38(55)14-18-51-21-19-50(20-22-51)17-3-23-59-36-7-2-6-32-39(36)43(58)53(42(32)57)34-10-11-37(54)49-41(34)56/h1-2,4-9,24-26,30,34,40,60H,3,10-23,47H2,(H,48,55)(H,49,54,56)
InChIKeySWENNNFMHHPVBF-UHFFFAOYSA-N
MW841.98 g/mol
LogP5.76
Rot. Bonds13

About N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide

N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide (PubChem CID 138628564) has the molecular formula C44H49F2N7O6S and a molecular weight of 841.98 g/mol. Its IUPAC name is N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
PubChem CID138628564
Molecular FormulaC44H49F2N7O6S
Molecular Weight841.98 g/mol
Exact Mass841.34
IUPAC NameN-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide
SMILESNC(S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCN4CCN(CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc23)c1
InChIInChI=1S/C44H49F2N7O6S/c45-44(46)15-12-30(13-16-44)52-26-33(27-4-1-5-28(24-27)40(47)60)31-9-8-29(25-35(31)52)48-38(55)14-18-51-21-19-50(20-22-51)17-3-23-59-36-7-2-6-32-39(36)43(58)53(42(32)57)34-10-11-37(54)49-41(34)56/h1-2,4-9,24-26,30,34,40,60H,3,10-23,47H2,(H,48,55)(H,49,54,56)
InChIKeySWENNNFMHHPVBF-UHFFFAOYSA-N
XLogP5.76
TPSA159.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.98
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide (CID 138628564) is N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide is NC(S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCN4CCN(CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc23)c1.
What is the InChIKey of N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide?
The InChIKey is SWENNNFMHHPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N7O6S/c45-44(46)15-12-30(13-16-44)52-26-33(27-4-1-5-28(24-27)40(47)60)31-9-8-29(25-35(31)52)48-38(55)14-18-51-21-19-50(20-22-51)17-3-23-59-36-7-2-6-32-39(36)43(58)53(42(32)57)34-10-11-37(54)49-41(34)56/h1-2,4-9,24-26,30,34,40,60H,3,10-23,47H2,(H,48,55)(H,49,54,56).
What are the key properties of N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide?
N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide has a molecular weight of 841.98 g/mol, XLogP of 5.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[amino(sulfanyl)methyl]phenyl]-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 138628564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).