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

C33H44N4O2 — CID 69074966

IUPAC1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(C)cccc3C)CC2)C1
InChIInChI=1S/C33H44N4O2/c1-5-36(6-2)32(38)26-13-10-18-37(21-26)33(39)31-28(27-14-7-8-15-29(27)34-31)22-35-19-16-25(17-20-35)30-23(3)11-9-12-24(30)4/h7-9,11-12,14-15,25-26,34H,5-6,10,13,16-22H2,1-4H3
InChIKeyHUUWOQQMNMRJCL-UHFFFAOYSA-N
MW528.74 g/mol
LogP5.88
Rot. Bonds7

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

1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 69074966) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID69074966
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Name1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(C)cccc3C)CC2)C1
InChIInChI=1S/C33H44N4O2/c1-5-36(6-2)32(38)26-13-10-18-37(21-26)33(39)31-28(27-14-7-8-15-29(27)34-31)22-35-19-16-25(17-20-35)30-23(3)11-9-12-24(30)4/h7-9,11-12,14-15,25-26,34H,5-6,10,13,16-22H2,1-4H3
InChIKeyHUUWOQQMNMRJCL-UHFFFAOYSA-N
XLogP5.88
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
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]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 69075153
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69080494
4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
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]-N,N-dimethyl-1H-indole-2-carboxamide
CID 11620349
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 69074674
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
(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
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
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
CID 140542086

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide (CID 69074966) is 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)c2[nH]c3ccccc3c2CN2CCC(c3c(C)cccc3C)CC2)C1.
What is the InChIKey of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is HUUWOQQMNMRJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-5-36(6-2)32(38)26-13-10-18-37(21-26)33(39)31-28(27-14-7-8-15-29(27)34-31)22-35-19-16-25(17-20-35)30-23(3)11-9-12-24(30)4/h7-9,11-12,14-15,25-26,34H,5-6,10,13,16-22H2,1-4H3.
What are the key properties of 1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide?
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 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]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 69074966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).