5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione

C45H48ClF2N7O3 — CID 155583539

IUPAC5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione
SMILESC=C(C)C(CCC(=O)CC)N1C(=O)c2ccc(N3CCN(CCC4CCN(c5ncc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cc5Cl)CC4)CC3)cc2C1=O
InChIInChI=1S/C45H48ClF2N7O3/c1-4-33(56)7-10-39(28(2)3)55-43(57)35-9-6-32(25-36(35)44(55)58)52-21-19-51(20-22-52)16-12-29-13-17-53(18-14-29)42-38(46)23-31(26-50-42)30-5-8-34-37-27-49-15-11-40(37)54(45(47)48)41(34)24-30/h5-6,8-9,11,15,23-27,29,39,45H,2,4,7,10,12-14,16-22H2,1,3H3
InChIKeyPXJOWENPZNSLHK-UHFFFAOYSA-N
MW808.37 g/mol
LogP9.03
Rot. Bonds13

About 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione

5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione (PubChem CID 155583539) has the molecular formula C45H48ClF2N7O3 and a molecular weight of 808.37 g/mol. Its IUPAC name is 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione
PubChem CID155583539
Molecular FormulaC45H48ClF2N7O3
Molecular Weight808.37 g/mol
Exact Mass807.35
IUPAC Name5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione
SMILESC=C(C)C(CCC(=O)CC)N1C(=O)c2ccc(N3CCN(CCC4CCN(c5ncc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cc5Cl)CC4)CC3)cc2C1=O
InChIInChI=1S/C45H48ClF2N7O3/c1-4-33(56)7-10-39(28(2)3)55-43(57)35-9-6-32(25-36(35)44(55)58)52-21-19-51(20-22-52)16-12-29-13-17-53(18-14-29)42-38(46)23-31(26-50-42)30-5-8-34-37-27-49-15-11-40(37)54(45(47)48)41(34)24-30/h5-6,8-9,11,15,23-27,29,39,45H,2,4,7,10,12-14,16-22H2,1,3H3
InChIKeyPXJOWENPZNSLHK-UHFFFAOYSA-N
XLogP9.03
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

US9796741, cmp No. 31
CID 118323358
US9796741, cmp No. 164
CID 118323701
US9796741, cmp No. 32
CID 118323744
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(3-(3-chloropyridin-4-yl)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643193
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177377261
2-{1-[6-(3-Chloro-pyridin-4-YL)-5-(5-trifluoromethyl-pyridin-2-YL)-pyrazin-2-YL]-piperidin-4-YL}-isoindole-1,3-dione
CID 58851920
2-[1-[6-(3-Chloropyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
CID 71199957
1-[2-[3-acetyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123471171
1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]-4-methylpyrrolidine-2-carboxamide
CID 123571282
1-[2-[3-acetyl-5-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123859711
(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126628922
2-[1-[6-(3-Chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione;ethane
CID 143313418

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione (CID 155583539) is 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione is C=C(C)C(CCC(=O)CC)N1C(=O)c2ccc(N3CCN(CCC4CCN(c5ncc(-c6ccc7c8cnccc8n(C(F)F)c7c6)cc5Cl)CC4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione?
The InChIKey is PXJOWENPZNSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClF2N7O3/c1-4-33(56)7-10-39(28(2)3)55-43(57)35-9-6-32(25-36(35)44(55)58)52-21-19-51(20-22-52)16-12-29-13-17-53(18-14-29)42-38(46)23-31(26-50-42)30-5-8-34-37-27-49-15-11-40(37)54(45(47)48)41(34)24-30/h5-6,8-9,11,15,23-27,29,39,45H,2,4,7,10,12-14,16-22H2,1,3H3.
What are the key properties of 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione?
5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione has a molecular weight of 808.37 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[3-chloro-5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2-methyl-6-oxooct-1-en-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155583539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).