1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone

C33H35F3N4O — CID 58456857

IUPAC1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
SMILESCn1c2c(c3cc(C(=O)CC4CCN(Cc5cccnc5)CC4)ccc31)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C33H35F3N4O/c1-38-30-9-6-26(32(41)17-23-10-14-39(15-11-23)21-25-3-2-13-37-19-25)18-28(30)29-22-40(16-12-31(29)38)20-24-4-7-27(8-5-24)33(34,35)36/h2-9,13,18-19,23H,10-12,14-17,20-22H2,1H3
InChIKeyNSGPRDKRSKOKMV-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.64
Rot. Bonds7

About 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone

1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 58456857) has the molecular formula C33H35F3N4O and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
PubChem CID58456857
Molecular FormulaC33H35F3N4O
Molecular Weight560.66 g/mol
Exact Mass560.28
IUPAC Name1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
SMILESCn1c2c(c3cc(C(=O)CC4CCN(Cc5cccnc5)CC4)ccc31)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C33H35F3N4O/c1-38-30-9-6-26(32(41)17-23-10-14-39(15-11-23)21-25-3-2-13-37-19-25)18-28(30)29-22-40(16-12-31(29)38)20-24-4-7-27(8-5-24)33(34,35)36/h2-9,13,18-19,23H,10-12,14-17,20-22H2,1H3
InChIKeyNSGPRDKRSKOKMV-UHFFFAOYSA-N
XLogP6.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone with MolForge

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Related Compounds

N-hydroxy-4-[[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
CID 50898755
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292918
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(4-pyridin-3-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292919
2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-N,N-bis(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 44293134
AChE-IN-5
CID 163196365
1-[11-Butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-methylpropan-1-one
CID 10028958
2-Methyl-1-[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-1-one
CID 10049131
(2-cyclohexyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11854361
2-(1-Benzyl-1H-indol-3-ylmethylene)-1-aza-bicyclo[2.2.2]octan-3-one
CID 44435004
1-[4-[4-[4-[2-(1,3-Dimethylindol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798374
1-[4-[4-[4-[2-Phenyl-6-(1,2,3-trimethylindol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798376
CID 49798378
CID 49798378

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone (CID 58456857) is 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone is Cn1c2c(c3cc(C(=O)CC4CCN(Cc5cccnc5)CC4)ccc31)CN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is NSGPRDKRSKOKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O/c1-38-30-9-6-26(32(41)17-23-10-14-39(15-11-23)21-25-3-2-13-37-19-25)18-28(30)29-22-40(16-12-31(29)38)20-24-4-7-27(8-5-24)33(34,35)36/h2-9,13,18-19,23H,10-12,14-17,20-22H2,1H3.
What are the key properties of 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 560.66 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 58456857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).