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

C44H48F2N6O6S — CID 138630229

IUPACN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexyl-methylamino]propanamide
SMILESCN(CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C44H48F2N6O6S/c1-50(21-4-2-3-5-23-58-36-11-7-10-32-39(36)43(57)52(42(32)56)34-14-15-37(53)49-41(34)55)22-18-38(54)48-29-12-13-31-33(27-8-6-9-28(24-27)40(47)59)26-51(35(31)25-29)30-16-19-44(45,46)20-17-30/h6-13,24-26,30,34H,2-5,14-23H2,1H3,(H2,47,59)(H,48,54)(H,49,53,55)
InChIKeyHMYHWRYKDNSKNN-UHFFFAOYSA-N
MW826.97 g/mol
LogP6.99
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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]propanamide (PubChem CID 138630229) has the molecular formula C44H48F2N6O6S and a molecular weight of 826.97 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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]propanamide
PubChem CID138630229
Molecular FormulaC44H48F2N6O6S
Molecular Weight826.97 g/mol
Exact Mass826.33
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]oxyhexyl-methylamino]propanamide
SMILESCN(CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C44H48F2N6O6S/c1-50(21-4-2-3-5-23-58-36-11-7-10-32-39(36)43(57)52(42(32)56)34-14-15-37(53)49-41(34)55)22-18-38(54)48-29-12-13-31-33(27-8-6-9-28(24-27)40(47)59)26-51(35(31)25-29)30-16-19-44(45,46)20-17-30/h6-13,24-26,30,34H,2-5,14-23H2,1H3,(H2,47,59)(H,48,54)(H,49,53,55)
InChIKeyHMYHWRYKDNSKNN-UHFFFAOYSA-N
XLogP6.99
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 56.99
H-Bond Donors ≤ 53
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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]propanamide (CID 138630229) 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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]propanamide is CN(CCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1.
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]oxyhexyl-methylamino]propanamide?
The InChIKey is HMYHWRYKDNSKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N6O6S/c1-50(21-4-2-3-5-23-58-36-11-7-10-32-39(36)43(57)52(42(32)56)34-14-15-37(53)49-41(34)55)22-18-38(54)48-29-12-13-31-33(27-8-6-9-28(24-27)40(47)59)26-51(35(31)25-29)30-16-19-44(45,46)20-17-30/h6-13,24-26,30,34H,2-5,14-23H2,1H3,(H2,47,59)(H,48,54)(H,49,53,55).
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]oxyhexyl-methylamino]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]oxyhexyl-methylamino]propanamide has a molecular weight of 826.97 g/mol, XLogP of 6.99, 16 rotatable bonds, 3 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]oxyhexyl-methylamino]propanamide is sourced from PubChem (CID 138630229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).