bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone

C44H40ClF3N6O3 — CID 158934262

IUPACbis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
SMILESO=C(N1CCc2[nH]c3ccccc3c2C1)N1CCc2[nH]c3ccccc3c2C1.O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22N4O.C21H18ClF3N2O2/c28-23(26-11-9-21-17(13-26)15-5-1-3-7-19(15)24-21)27-12-10-22-18(14-27)16-6-2-4-8-20(16)25-22;22-15-3-6-18-13(11-15)12-19(26-18)20(28)27-9-7-17(8-10-27)29-16-4-1-14(2-5-16)21(23,24)25/h1-8,24-25H,9-14H2;1-6,11-12,17,26H,7-10H2
InChIKeyJJLLDURNXPEITH-UHFFFAOYSA-N
MW793.29 g/mol
LogP9.71
Rot. Bonds3

About bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone

bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone (PubChem CID 158934262) has the molecular formula C44H40ClF3N6O3 and a molecular weight of 793.29 g/mol. Its IUPAC name is bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Namebis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
PubChem CID158934262
Molecular FormulaC44H40ClF3N6O3
Molecular Weight793.29 g/mol
Exact Mass792.28
IUPAC Namebis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
SMILESO=C(N1CCc2[nH]c3ccccc3c2C1)N1CCc2[nH]c3ccccc3c2C1.O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22N4O.C21H18ClF3N2O2/c28-23(26-11-9-21-17(13-26)15-5-1-3-7-19(15)24-21)27-12-10-22-18(14-27)16-6-2-4-8-20(16)25-22;22-15-3-6-18-13(11-15)12-19(26-18)20(28)27-9-7-17(8-10-27)29-16-4-1-14(2-5-16)21(23,24)25/h1-8,24-25H,9-14H2;1-6,11-12,17,26H,7-10H2
InChIKeyJJLLDURNXPEITH-UHFFFAOYSA-N
XLogP9.71
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-1H-indol-2-yl)-[(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869261
2-[(11aS)-5-(3-chlorophenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]-N-(2-methoxybenzyl)benzamide
CID 16406269
N-[2-[[2,2-bis(4-fluorophenyl)-5-[4-(2-methoxyphenyl)piperidin-1-yl]pentyl]amino]-2-oxoethyl]-5-chloro-1H-indole-2-carboxamide
CID 9939913
[6-Chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-fluorophenyl)methanone
CID 68164024
(5-chloro-1H-indol-2-yl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 117978356
(5-chloro-1H-indol-2-yl)-[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methanone
CID 117978421
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163
(5-chloro-1H-indol-2-yl)-[4-[4-(1,1-difluoroethyl)phenoxy]piperidin-1-yl]methanone
CID 122434985
5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 129055449
4-[[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
CID 141254515
(4-fluorophenyl)-[5-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 141254517
5-chloro-N-[[1-[2-(4-methoxyphenyl)propan-2-yl]piperidin-3-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;5-chloro-N-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1-(2-chloropropan-2-yl)-4-methoxybenzene;methane
CID 158261374

Frequently Asked Questions

What is the IUPAC name of bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?
The IUPAC name of bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone (CID 158934262) is bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone is O=C(N1CCc2[nH]c3ccccc3c2C1)N1CCc2[nH]c3ccccc3c2C1.O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?
The InChIKey is JJLLDURNXPEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.C21H18ClF3N2O2/c28-23(26-11-9-21-17(13-26)15-5-1-3-7-19(15)24-21)27-12-10-22-18(14-27)16-6-2-4-8-20(16)25-22;22-15-3-6-18-13(11-15)12-19(26-18)20(28)27-9-7-17(8-10-27)29-16-4-1-14(2-5-16)21(23,24)25/h1-8,24-25H,9-14H2;1-6,11-12,17,26H,7-10H2.
What are the key properties of bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone?
bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone has a molecular weight of 793.29 g/mol, XLogP of 9.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone;(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 158934262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).