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

C35H35F6N3O — CID 58456822

IUPAC1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
SMILESCn1c2c(c3cc(C(=O)CC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccc31)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C35H35F6N3O/c1-42-31-11-6-26(33(45)18-23-12-15-43(16-13-23)20-24-2-7-27(8-3-24)34(36,37)38)19-29(31)30-22-44(17-14-32(30)42)21-25-4-9-28(10-5-25)35(39,40)41/h2-11,19,23H,12-18,20-22H2,1H3
InChIKeyQFPFVUITULZFRD-UHFFFAOYSA-N
MW627.67 g/mol
LogP8.26
Rot. Bonds7

About 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 58456822) has the molecular formula C35H35F6N3O and a molecular weight of 627.67 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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
PubChem CID58456822
Molecular FormulaC35H35F6N3O
Molecular Weight627.67 g/mol
Exact Mass627.27
IUPAC Name1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
SMILESCn1c2c(c3cc(C(=O)CC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)ccc31)CN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C35H35F6N3O/c1-42-31-11-6-26(33(45)18-23-12-15-43(16-13-23)20-24-2-7-27(8-3-24)34(36,37)38)19-29(31)30-22-44(17-14-32(30)42)21-25-4-9-28(10-5-25)35(39,40)41/h2-11,19,23H,12-18,20-22H2,1H3
InChIKeyQFPFVUITULZFRD-UHFFFAOYSA-N
XLogP8.26
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

EG-018
CID 118796466
1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 71075321
(2-cyclopentyl-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 11854359
3,6-Diacetyl-9-ethylcarbazole
CID 622083
EG-2201
CID 118796499
(4-Fluorophenyl)-[1-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]piperidin-4-yl]methanone
CID 10046829
5-allyl-2-(cyclopropylmethyl)-8-[(4-methylpiperidin-1-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11502034
[2-(cyclopentylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 11854358
(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-cyclopentyl-8-[(4-methylpiperidin-1-yl)carbonyl]-5-propyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11856743
1-Benzyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,3-dimethyl-1H-indole
CID 16025869
(9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 46871949

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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone (CID 58456822) is 1-[5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-2-[1-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone is Cn1c2c(c3cc(C(=O)CC4CCN(Cc5ccc(C(F)(F)F)cc5)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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone?
The InChIKey is QFPFVUITULZFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N3O/c1-42-31-11-6-26(33(45)18-23-12-15-43(16-13-23)20-24-2-7-27(8-3-24)34(36,37)38)19-29(31)30-22-44(17-14-32(30)42)21-25-4-9-28(10-5-25)35(39,40)41/h2-11,19,23H,12-18,20-22H2,1H3.
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-[[4-(trifluoromethyl)phenyl]methyl]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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 627.67 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58456822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).