2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol

C51H59FN6O3 — CID 123923848

IUPAC2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCOc1cc2c(cc1C)c1c(n2CC(O)c2ccncc2)CCN2C(Cc3cc(F)c4c(c3)c3c(n4CC(C)(OCC4CCC4)c4cccnc4)CCN4CCCC34)CCC12
InChIInChI=1S/C51H59FN6O3/c1-32-23-38-45(27-47(32)60-3)57(29-46(59)35-13-18-53-19-14-35)43-16-22-56-37(11-12-42(56)48(38)43)24-34-25-39-49-41-10-6-20-55(41)21-15-44(49)58(50(39)40(52)26-34)31-51(2,36-9-5-17-54-28-36)61-30-33-7-4-8-33/h5,9,13-14,17-19,23,25-28,33,37,41-42,46,59H,4,6-8,10-12,15-16,20-22,24,29-31H2,1-3H3
InChIKeyIVXNVSVUTXPHFQ-UHFFFAOYSA-N
MW823.07 g/mol
LogP9.31
Rot. Bonds12

About 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol

2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (PubChem CID 123923848) has the molecular formula C51H59FN6O3 and a molecular weight of 823.07 g/mol. Its IUPAC name is 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
PubChem CID123923848
Molecular FormulaC51H59FN6O3
Molecular Weight823.07 g/mol
Exact Mass822.46
IUPAC Name2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
SMILESCOc1cc2c(cc1C)c1c(n2CC(O)c2ccncc2)CCN2C(Cc3cc(F)c4c(c3)c3c(n4CC(C)(OCC4CCC4)c4cccnc4)CCN4CCCC34)CCC12
InChIInChI=1S/C51H59FN6O3/c1-32-23-38-45(27-47(32)60-3)57(29-46(59)35-13-18-53-19-14-35)43-16-22-56-37(11-12-42(56)48(38)43)24-34-25-39-49-41-10-6-20-55(41)21-15-44(49)58(50(39)40(52)26-34)31-51(2,36-9-5-17-54-28-36)61-30-33-7-4-8-33/h5,9,13-14,17-19,23,25-28,33,37,41-42,46,59H,4,6-8,10-12,15-16,20-22,24,29-31H2,1-3H3
InChIKeyIVXNVSVUTXPHFQ-UHFFFAOYSA-N
XLogP9.31
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.07
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol with MolForge

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Related Compounds

4-[2-[7-Methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]ethyl]morpholine;4-[1-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]propan-2-yl]morpholine
CID 156266661
4-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]naphthalen-2-ol
CID 168785731
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
CID 168785732
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
CID 169728231
4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-2-methyl-4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c][1,6]naphthyridin-7-yl]-6-fluoronaphthalen-2-ol
CID 169728232
[(1R)-7-methoxy-9-methyl-1',2-bis(pyridin-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60187100
[(1S)-7-methoxy-9-methyl-1',2-bis(pyridin-2-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60187130
[(1R)-7-methoxy-9-methyl-1',2-bis(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60192333
[(1S)-7-methoxy-9-methyl-1',2-bis(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 71759080
2-(9-Methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol
CID 73296596
(1S)-2-[(11cR)-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
CID 118481784
Ethane;1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethanol;1-[3-[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]indolizin-2-yl]ethanol
CID 144980080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The IUPAC name of 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol (CID 123923848) is 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is COc1cc2c(cc1C)c1c(n2CC(O)c2ccncc2)CCN2C(Cc3cc(F)c4c(c3)c3c(n4CC(C)(OCC4CCC4)c4cccnc4)CCN4CCCC34)CCC12.
What is the InChIKey of 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
The InChIKey is IVXNVSVUTXPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59FN6O3/c1-32-23-38-45(27-47(32)60-3)57(29-46(59)35-13-18-53-19-14-35)43-16-22-56-37(11-12-42(56)48(38)43)24-34-25-39-49-41-10-6-20-55(41)21-15-44(49)58(50(39)40(52)26-34)31-51(2,36-9-5-17-54-28-36)61-30-33-7-4-8-33/h5,9,13-14,17-19,23,25-28,33,37,41-42,46,59H,4,6-8,10-12,15-16,20-22,24,29-31H2,1-3H3.
What are the key properties of 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol?
2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol has a molecular weight of 823.07 g/mol, XLogP of 9.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-10-yl]methyl]-9-methoxy-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 123923848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).