(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C60H68F6N6O6 — CID 159142606

IUPAC(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1.COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/2C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19;1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3;2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b5-2+;6-5+
InChIKeyKIGUEIFVTVMCIK-UUFVRXIISA-N
MW1083.23 g/mol
LogP10.17
Rot. Bonds14

About (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 159142606) has the molecular formula C60H68F6N6O6 and a molecular weight of 1083.23 g/mol. Its IUPAC name is (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
PubChem CID159142606
Molecular FormulaC60H68F6N6O6
Molecular Weight1083.23 g/mol
Exact Mass1082.51
IUPAC Name(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
SMILESCOc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1.COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIInChI=1S/2C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19;1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3;2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b5-2+;6-5+
InChIKeyKIGUEIFVTVMCIK-UUFVRXIISA-N
XLogP10.17
TPSA137.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.23
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11526729
(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11663882
(E)-1-[4-[2-hydroxy-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11699524
[(1R)-1'-[(3-fluorophenyl)methyl]-7-methoxy-2-(pyridin-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60184271
[(1S)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol
CID 60189667
[(1R)-2-[(3-fluorophenyl)methyl]-7-methoxy-1'-(pyridin-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60193778
[(1R)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol
CID 60189666
[(1S)-2-[(3-fluorophenyl)methyl]-7-methoxy-1'-(pyridin-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60193777
1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(pyridin-4-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one
CID 60184205
[(1R)-2-[(4-fluorophenyl)methyl]-7-methoxy-1'-(pyridin-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60184441
1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone
CID 60189640
(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60186856

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 159142606) is (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is COc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1.COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12.
What is the InChIKey of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
The InChIKey is KIGUEIFVTVMCIK-UUFVRXIISA-N. The full InChI is InChI=1S/2C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19;1-39-27-4-2-3-22-23(17-34-30(22)27)20-7-11-35(12-8-20)26(18-37)21-9-13-36(14-10-21)28(38)6-5-19-15-24(31)29(33)25(32)16-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3;2-6,15-17,20-21,26,34,37H,7-14,18H2,1H3/b5-2+;6-5+.
What are the key properties of (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?
(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 1083.23 g/mol, XLogP of 10.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one;(E)-1-[4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 159142606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).