3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H51F3N6O4 — CID 155167046

IUPAC3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C44H51F3N6O4/c1-27-21-33-32-9-5-6-10-36(32)48-40(33)41(53(27)26-44(2,3)47)39-34(45)23-30(24-35(39)46)57-20-8-4-7-15-50-16-18-51(19-17-50)29-11-12-31-28(22-29)25-52(43(31)56)37-13-14-38(54)49-42(37)55/h5-6,9-12,22-24,27,37,41,48H,4,7-8,13-21,25-26H2,1-3H3,(H,49,54,55)/t27-,37?,41-/m1/s1
InChIKeyWORXJAUBQRKOSP-RAEIRWBESA-N
MW784.92 g/mol
LogP6.66
Rot. Bonds12

About 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155167046) has the molecular formula C44H51F3N6O4 and a molecular weight of 784.92 g/mol. Its IUPAC name is 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155167046
Molecular FormulaC44H51F3N6O4
Molecular Weight784.92 g/mol
Exact Mass784.39
IUPAC Name3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C44H51F3N6O4/c1-27-21-33-32-9-5-6-10-36(32)48-40(33)41(53(27)26-44(2,3)47)39-34(45)23-30(24-35(39)46)57-20-8-4-7-15-50-16-18-51(19-17-50)29-11-12-31-28(22-29)25-52(43(31)56)37-13-14-38(54)49-42(37)55/h5-6,9-12,22-24,27,37,41,48H,4,7-8,13-21,25-26H2,1-3H3,(H,49,54,55)/t27-,37?,41-/m1/s1
InChIKeyWORXJAUBQRKOSP-RAEIRWBESA-N
XLogP6.66
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.92
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(6S)-6-benzyl-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600973
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4909393
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-1H-indole-2-carboxamide
CID 118063329
(6S)-1-benzyl-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600461
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
CID 122600566
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperazin-2-one
CID 122600598
(6S)-6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600617
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-(piperidin-1-ylmethyl)piperazin-2-one
CID 122600657
(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600749
(6S)-6-(9-azabicyclo[3.3.1]nonan-9-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 145164370
PROTAC BRD4 Degrader-16
CID 155431176

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155167046) is 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WORXJAUBQRKOSP-RAEIRWBESA-N. The full InChI is InChI=1S/C44H51F3N6O4/c1-27-21-33-32-9-5-6-10-36(32)48-40(33)41(53(27)26-44(2,3)47)39-34(45)23-30(24-35(39)46)57-20-8-4-7-15-50-16-18-51(19-17-50)29-11-12-31-28(22-29)25-52(43(31)56)37-13-14-38(54)49-42(37)55/h5-6,9-12,22-24,27,37,41,48H,4,7-8,13-21,25-26H2,1-3H3,(H,49,54,55)/t27-,37?,41-/m1/s1.
What are the key properties of 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 784.92 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155167046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).