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

C43H45F2N5O9S — CID 138629154

IUPACN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCOCCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C43H45F2N5O9S/c44-43(45)14-11-29(12-15-43)49-25-32(26-3-1-4-27(23-26)39(46)60)30-8-7-28(24-34(30)49)47-37(52)13-16-56-17-18-57-19-20-58-21-22-59-35-6-2-5-31-38(35)42(55)50(41(31)54)33-9-10-36(51)48-40(33)53/h1-8,23-25,29,33H,9-22H2,(H2,46,60)(H,47,52)(H,48,51,53)
InChIKeyUCGZCSHCAZOGAM-UHFFFAOYSA-N
MW845.92 g/mol
LogP5.55
Rot. Bonds18

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

N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide (PubChem CID 138629154) has the molecular formula C43H45F2N5O9S and a molecular weight of 845.92 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide
PubChem CID138629154
Molecular FormulaC43H45F2N5O9S
Molecular Weight845.92 g/mol
Exact Mass845.29
IUPAC NameN-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide
SMILESNC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCOCCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIInChI=1S/C43H45F2N5O9S/c44-43(45)14-11-29(12-15-43)49-25-32(26-3-1-4-27(23-26)39(46)60)30-8-7-28(24-34(30)49)47-37(52)13-16-56-17-18-57-19-20-58-21-22-59-35-6-2-5-31-38(35)42(55)50(41(31)54)33-9-10-36(51)48-40(33)53/h1-8,23-25,29,33H,9-22H2,(H2,46,60)(H,47,52)(H,48,51,53)
InChIKeyUCGZCSHCAZOGAM-UHFFFAOYSA-N
XLogP5.55
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.92
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide (CID 138629154) is N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide is NC(=S)c1cccc(-c2cn(C3CCC(F)(F)CC3)c3cc(NC(=O)CCOCCOCCOCCOc4cccc5c4C(=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-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is UCGZCSHCAZOGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N5O9S/c44-43(45)14-11-29(12-15-43)49-25-32(26-3-1-4-27(23-26)39(46)60)30-8-7-28(24-34(30)49)47-37(52)13-16-56-17-18-57-19-20-58-21-22-59-35-6-2-5-31-38(35)42(55)50(41(31)54)33-9-10-36(51)48-40(33)53/h1-8,23-25,29,33H,9-22H2,(H2,46,60)(H,47,52)(H,48,51,53).
What are the key properties of N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide?
N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 845.92 g/mol, XLogP of 5.55, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamothioylphenyl)-1-(4,4-difluorocyclohexyl)indol-6-yl]-3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 138629154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).