[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C33H38N4O2 — CID 69074498

IUPAC[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4ccc(O)cc4)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C33H38N4O2/c1-23-6-5-7-24(2)31(23)25-14-16-35(17-15-25)22-29-28-8-3-4-9-30(28)34-32(29)33(39)37-20-18-36(19-21-37)26-10-12-27(38)13-11-26/h3-13,25,34,38H,14-22H2,1-2H3
InChIKeyTXLSXRAMNHAJAD-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.83
Rot. Bonds5

About [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone

[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 69074498) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID69074498
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4ccc(O)cc4)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C33H38N4O2/c1-23-6-5-7-24(2)31(23)25-14-16-35(17-15-25)22-29-28-8-3-4-9-30(28)34-32(29)33(39)37-20-18-36(19-21-37)26-10-12-27(38)13-11-26/h3-13,25,34,38H,14-22H2,1-2H3
InChIKeyTXLSXRAMNHAJAD-UHFFFAOYSA-N
XLogP5.83
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 69074674
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69080494
2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 69075676
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 69075153
7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone
CID 69076323
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 11620349
(4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 87681777
[4-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 69075099
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
CID 140542086
(3-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 113204223

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 69074498) is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4ccc(O)cc4)CC3)[nH]c3ccccc23)CC1.
What is the InChIKey of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is TXLSXRAMNHAJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-23-6-5-7-24(2)31(23)25-14-16-35(17-15-25)22-29-28-8-3-4-9-30(28)34-32(29)33(39)37-20-18-36(19-21-37)26-10-12-27(38)13-11-26/h3-13,25,34,38H,14-22H2,1-2H3.
What are the key properties of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 522.69 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69074498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).