1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole

C42H45F3N4 — CID 90978225

IUPAC1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCc1ccccc1Cn1cc(C2CCNCC2)c2ccccc21.FC(F)(F)c1ccc(Cn2cc(C3CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C21H21F3N2.C21H24N2/c22-21(23,24)17-7-5-15(6-8-17)13-26-14-19(16-9-11-25-12-10-16)18-3-1-2-4-20(18)26;1-16-6-2-3-7-18(16)14-23-15-20(17-10-12-22-13-11-17)19-8-4-5-9-21(19)23/h1-8,14,16,25H,9-13H2;2-9,15,17,22H,10-14H2,1H3
InChIKeyUWNPNGHLALLBEB-UHFFFAOYSA-N
MW662.84 g/mol
LogP9.64
Rot. Bonds6

About 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole

1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 90978225) has the molecular formula C42H45F3N4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID90978225
Molecular FormulaC42H45F3N4
Molecular Weight662.84 g/mol
Exact Mass662.36
IUPAC Name1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESCc1ccccc1Cn1cc(C2CCNCC2)c2ccccc21.FC(F)(F)c1ccc(Cn2cc(C3CCNCC3)c3ccccc32)cc1
InChIInChI=1S/C21H21F3N2.C21H24N2/c22-21(23,24)17-7-5-15(6-8-17)13-26-14-19(16-9-11-25-12-10-16)18-3-1-2-4-20(18)26;1-16-6-2-3-7-18(16)14-23-15-20(17-10-12-22-13-11-17)19-8-4-5-9-21(19)23/h1-8,14,16,25H,9-13H2;2-9,15,17,22H,10-14H2,1H3
InChIKeyUWNPNGHLALLBEB-UHFFFAOYSA-N
XLogP9.64
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
CID 9930376
CID 9930376
4'-(1H-indol-3-yl)-1'-methyl-1',4'-dihydro-2,3'-biquinoline
CID 3392688
1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-pyridin-3-yl-1H-indole
CID 10805130
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
Vibrindole A
CID 6452189
3,3'-(piperazine-1,4-diyldimethanediyl)bis(1H-indole)
CID 412865
2-(1-methyl-1H-indol-3-yl)-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646980
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole (CID 90978225) is 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole is Cc1ccccc1Cn1cc(C2CCNCC2)c2ccccc21.FC(F)(F)c1ccc(Cn2cc(C3CCNCC3)c3ccccc32)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is UWNPNGHLALLBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2.C21H24N2/c22-21(23,24)17-7-5-15(6-8-17)13-26-14-19(16-9-11-25-12-10-16)18-3-1-2-4-20(18)26;1-16-6-2-3-7-18(16)14-23-15-20(17-10-12-22-13-11-17)19-8-4-5-9-21(19)23/h1-8,14,16,25H,9-13H2;2-9,15,17,22H,10-14H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 662.84 g/mol, XLogP of 9.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-piperidin-4-ylindole;3-piperidin-4-yl-1-[[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 90978225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).