N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide

C45H48F2N6O7S — CID 138608681

IUPACN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C45H48F2N6O7S/c46-45(47)20-18-30(19-21-45)52-25-33(27-9-7-10-28(23-27)41(48)61)31-15-14-29(24-35(31)52)50-37(54)13-5-3-1-2-4-6-22-49-39(56)26-60-36-12-8-11-32-40(36)44(59)53(43(32)58)34-16-17-38(55)51-42(34)57/h7-12,14-15,23-25,30,34H,1-6,13,16-22,26H2,(H2,48,61)(H,49,56)(H,50,54)(H,51,55,57)
InChIKeyJHYWAXGWTLHCBF-UHFFFAOYSA-N
MW854.98 g/mol
LogP6.96
Rot. Bonds17

About N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide (PubChem CID 138608681) has the molecular formula C45H48F2N6O7S and a molecular weight of 854.98 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide.

Molecular Properties

Compound NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
PubChem CID138608681
Molecular FormulaC45H48F2N6O7S
Molecular Weight854.98 g/mol
Exact Mass854.33
IUPAC NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C45H48F2N6O7S/c46-45(47)20-18-30(19-21-45)52-25-33(27-9-7-10-28(23-27)41(48)61)31-15-14-29(24-35(31)52)50-37(54)13-5-3-1-2-4-6-22-49-39(56)26-60-36-12-8-11-32-40(36)44(59)53(43(32)58)34-16-17-38(55)51-42(34)57/h7-12,14-15,23-25,30,34H,1-6,13,16-22,26H2,(H2,48,61)(H,49,56)(H,50,54)(H,51,55,57)
InChIKeyJHYWAXGWTLHCBF-UHFFFAOYSA-N
XLogP6.96
TPSA181.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.98
LogP ≤ 56.96
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]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?
The IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide (CID 138608681) is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide.
What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?
The canonical SMILES for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCCCCCCCNC(=O)COc4cccc5c4C(=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]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?
The InChIKey is JHYWAXGWTLHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N6O7S/c46-45(47)20-18-30(19-21-45)52-25-33(27-9-7-10-28(23-27)41(48)61)31-15-14-29(24-35(31)52)50-37(54)13-5-3-1-2-4-6-22-49-39(56)26-60-36-12-8-11-32-40(36)44(59)53(43(32)58)34-16-17-38(55)51-42(34)57/h7-12,14-15,23-25,30,34H,1-6,13,16-22,26H2,(H2,48,61)(H,49,56)(H,50,54)(H,51,55,57).
What are the key properties of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide?
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide has a molecular weight of 854.98 g/mol, XLogP of 6.96, 17 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]-9-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]nonanamide is sourced from PubChem (CID 138608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).