[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone

C33H34F3N3O3 — CID 142450392

IUPAC[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2C(F)(F)F)C(CO)c2[nH]c4cc(C)ccc4c23)cc1
InChIInChI=1S/C33H34F3N3O3/c1-21-7-12-25-27(17-21)37-30-28(19-40)39(18-23-5-3-4-6-26(23)33(34,35)36)20-32(29(25)30)13-15-38(16-14-32)31(41)22-8-10-24(42-2)11-9-22/h3-12,17,28,37,40H,13-16,18-20H2,1-2H3
InChIKeyNTGYJVZUUSFRKM-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.23
Rot. Bonds5

About [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone

[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone (PubChem CID 142450392) has the molecular formula C33H34F3N3O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
PubChem CID142450392
Molecular FormulaC33H34F3N3O3
Molecular Weight577.65 g/mol
Exact Mass577.26
IUPAC Name[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2C(F)(F)F)C(CO)c2[nH]c4cc(C)ccc4c23)cc1
InChIInChI=1S/C33H34F3N3O3/c1-21-7-12-25-27(17-21)37-30-28(19-40)39(18-23-5-3-4-6-26(23)33(34,35)36)20-32(29(25)30)13-15-38(16-14-32)31(41)22-8-10-24(42-2)11-9-22/h3-12,17,28,37,40H,13-16,18-20H2,1-2H3
InChIKeyNTGYJVZUUSFRKM-UHFFFAOYSA-N
XLogP6.23
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
(4-methoxyphenyl)[1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-yl]methanone
CID 2739969
Isopropyl 1,1-Dimethyl-3-{4-[2-(4-methylpiperazin-1-yl)ethoxy]-benzoyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 45104854
4-(4-methoxyphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 122191226
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600528
[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-methyl-1H-indol-6-yl)methanone
CID 156013142
[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(1H-indol-6-yl)methanone
CID 156022190
3-(3-fluoro-4-methoxyphenyl)-7-(3-hydroxy-3-methylpiperidine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 66599502
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone
CID 46880672
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]phenyl]methanone
CID 46880673
[1-(3,4-Difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 155563858

Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone (CID 142450392) is [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2C(F)(F)F)C(CO)c2[nH]c4cc(C)ccc4c23)cc1.
What is the InChIKey of [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NTGYJVZUUSFRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O3/c1-21-7-12-25-27(17-21)37-30-28(19-40)39(18-23-5-3-4-6-26(23)33(34,35)36)20-32(29(25)30)13-15-38(16-14-32)31(41)22-8-10-24(42-2)11-9-22/h3-12,17,28,37,40H,13-16,18-20H2,1-2H3.
What are the key properties of [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone?
[1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone has a molecular weight of 577.65 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-7-methyl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 142450392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).