[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride

C27H34ClN3O2 — CID 69075153

IUPAC[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CC[C@H](O)C3)[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C27H33N3O2.ClH/c1-18-6-5-7-19(2)25(18)20-10-13-29(14-11-20)17-23-22-8-3-4-9-24(22)28-26(23)27(32)30-15-12-21(31)16-30;/h3-9,20-21,28,31H,10-17H2,1-2H3;1H/t21-;/m0./s1
InChIKeyUXMXCRBNUSMOKA-BOXHHOBZSA-N
MW468.04 g/mol
LogP4.79
Rot. Bonds4

About [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride

[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 69075153) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
PubChem CID69075153
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CC[C@H](O)C3)[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C27H33N3O2.ClH/c1-18-6-5-7-19(2)25(18)20-10-13-29(14-11-20)17-23-22-8-3-4-9-24(22)28-26(23)27(32)30-15-12-21(31)16-30;/h3-9,20-21,28,31H,10-17H2,1-2H3;1H/t21-;/m0./s1
InChIKeyUXMXCRBNUSMOKA-BOXHHOBZSA-N
XLogP4.79
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69080494
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 69074674
4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
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]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 69074498
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 11620349
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
(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
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
CID 140542086
N-[1-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 24889636
[4-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 69075099

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride (CID 69075153) is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CC[C@H](O)C3)[nH]c3ccccc23)CC1.Cl.
What is the InChIKey of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is UXMXCRBNUSMOKA-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H33N3O2.ClH/c1-18-6-5-7-19(2)25(18)20-10-13-29(14-11-20)17-23-22-8-3-4-9-24(22)28-26(23)27(32)30-15-12-21(31)16-30;/h3-9,20-21,28,31H,10-17H2,1-2H3;1H/t21-;/m0./s1.
What are the key properties of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride?
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 69075153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).