1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide

C29H36N4O2 — CID 69080494

IUPAC1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(C(N)=O)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H36N4O2/c1-19-6-5-7-20(2)26(19)21-10-14-32(15-11-21)18-24-23-8-3-4-9-25(23)31-27(24)29(35)33-16-12-22(13-17-33)28(30)34/h3-9,21-22,31H,10-18H2,1-2H3,(H2,30,34)
InChIKeyJBWQNTPFECEZQQ-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.50
Rot. Bonds5

About 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide

1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide (PubChem CID 69080494) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
PubChem CID69080494
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(C(N)=O)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H36N4O2/c1-19-6-5-7-20(2)26(19)21-10-14-32(15-11-21)18-24-23-8-3-4-9-25(23)31-27(24)29(35)33-16-12-22(13-17-33)28(30)34/h3-9,21-22,31H,10-18H2,1-2H3,(H2,30,34)
InChIKeyJBWQNTPFECEZQQ-UHFFFAOYSA-N
XLogP4.50
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.50
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

[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
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 69075153
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
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
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide (CID 69080494) is 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(C(N)=O)CC3)[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is JBWQNTPFECEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-19-6-5-7-20(2)26(19)21-10-14-32(15-11-21)18-24-23-8-3-4-9-25(23)31-27(24)29(35)33-16-12-22(13-17-33)28(30)34/h3-9,21-22,31H,10-18H2,1-2H3,(H2,30,34).
What are the key properties of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide?
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 69080494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).