2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate

C77H88BrF3N6O7 — CID 158037423

IUPAC2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)CO)cc2F)C1.CC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.COC(=O)/C=C/c1ccc(CN2CCCC(c3c(C(C)(C)O)[nH]c4ccccc34)C2)c(F)c1
InChIInChI=1S/2C27H31FN2O3.C23H26BrFN2O/c1-27(2,32)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-30(17-20)16-19-12-10-18(15-22(19)28)11-13-24(31)33-3;1-27(2,33)26-25(22-7-3-4-8-24(22)29-26)20-6-5-13-30(16-20)15-19-11-9-18(14-23(19)28)10-12-21(32)17-31;1-23(2,28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25/h4-5,8-13,15,20,29,32H,6-7,14,16-17H2,1-3H3;3-4,7-12,14,20,29,31,33H,5-6,13,15-17H2,1-2H3;3-4,7-10,12,16,26,28H,5-6,11,13-14H2,1-2H3/b13-11+;12-10+;
InChIKeyFHXRPUNDFZDDEL-LQROPDIESA-N
MW1346.48 g/mol
LogP15.27
Rot. Bonds17

About 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate

2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 158037423) has the molecular formula C77H88BrF3N6O7 and a molecular weight of 1346.48 g/mol. Its IUPAC name is 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID158037423
Molecular FormulaC77H88BrF3N6O7
Molecular Weight1346.48 g/mol
Exact Mass1344.58
IUPAC Name2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)CO)cc2F)C1.CC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.COC(=O)/C=C/c1ccc(CN2CCCC(c3c(C(C)(C)O)[nH]c4ccccc34)C2)c(F)c1
InChIInChI=1S/2C27H31FN2O3.C23H26BrFN2O/c1-27(2,32)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-30(17-20)16-19-12-10-18(15-22(19)28)11-13-24(31)33-3;1-27(2,33)26-25(22-7-3-4-8-24(22)29-26)20-6-5-13-30(16-20)15-19-11-9-18(14-23(19)28)10-12-21(32)17-31;1-23(2,28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25/h4-5,8-13,15,20,29,32H,6-7,14,16-17H2,1-3H3;3-4,7-12,14,20,29,31,33H,5-6,13,15-17H2,1-2H3;3-4,7-10,12,16,26,28H,5-6,11,13-14H2,1-2H3/b13-11+;12-10+;
InChIKeyFHXRPUNDFZDDEL-LQROPDIESA-N
XLogP15.27
TPSA181.38 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.48
LogP ≤ 515.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate (CID 158037423) is 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate is CC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)CO)cc2F)C1.CC(C)(O)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(Br)cc2F)C1.COC(=O)/C=C/c1ccc(CN2CCCC(c3c(C(C)(C)O)[nH]c4ccccc34)C2)c(F)c1.
What is the InChIKey of 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is FHXRPUNDFZDDEL-LQROPDIESA-N. The full InChI is InChI=1S/2C27H31FN2O3.C23H26BrFN2O/c1-27(2,32)26-25(21-8-4-5-9-23(21)29-26)20-7-6-14-30(17-20)16-19-12-10-18(15-22(19)28)11-13-24(31)33-3;1-27(2,33)26-25(22-7-3-4-8-24(22)29-26)20-6-5-13-30(16-20)15-19-11-9-18(14-23(19)28)10-12-21(32)17-31;1-23(2,28)22-21(18-7-3-4-8-20(18)26-22)16-6-5-11-27(14-16)13-15-9-10-17(24)12-19(15)25/h4-5,8-13,15,20,29,32H,6-7,14,16-17H2,1-3H3;3-4,7-12,14,20,29,31,33H,5-6,13,15-17H2,1-2H3;3-4,7-10,12,16,26,28H,5-6,11,13-14H2,1-2H3/b13-11+;12-10+;.
What are the key properties of 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate?
2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 1346.48 g/mol, XLogP of 15.27, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]-1H-indol-2-yl]propan-2-ol;(E)-4-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]-1-hydroxybut-3-en-2-one;methyl (E)-3-[3-fluoro-4-[[3-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]piperidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 158037423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).