6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole

C28H33N7 — CID 171084531

IUPAC6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole
SMILESCC1(C)CCN(Cc2cc3ccc(Cn4cc(-c5cncc(N6CC=CC6)c5)nn4)cc3[nH]2)CC1
InChIInChI=1S/C28H33N7/c1-28(2)7-11-33(12-8-28)19-24-14-22-6-5-21(13-26(22)30-24)18-35-20-27(31-32-35)23-15-25(17-29-16-23)34-9-3-4-10-34/h3-6,13-17,20,30H,7-12,18-19H2,1-2H3
InChIKeyAZIIJKZKJJHMDJ-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.87
Rot. Bonds6

About 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole

6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole (PubChem CID 171084531) has the molecular formula C28H33N7 and a molecular weight of 467.62 g/mol. Its IUPAC name is 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole
PubChem CID171084531
Molecular FormulaC28H33N7
Molecular Weight467.62 g/mol
Exact Mass467.28
IUPAC Name6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole
SMILESCC1(C)CCN(Cc2cc3ccc(Cn4cc(-c5cncc(N6CC=CC6)c5)nn4)cc3[nH]2)CC1
InChIInChI=1S/C28H33N7/c1-28(2)7-11-33(12-8-28)19-24-14-22-6-5-21(13-26(22)30-24)18-35-20-27(31-32-35)23-15-25(17-29-16-23)34-9-3-4-10-34/h3-6,13-17,20,30H,7-12,18-19H2,1-2H3
InChIKeyAZIIJKZKJJHMDJ-UHFFFAOYSA-N
XLogP4.87
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[1-[[2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indol-6-yl]methyl]triazol-4-yl]-N,N-dimethylpyridin-3-amine
CID 171475586
1-cyclobutyl-N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine
CID 171084244
1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride
CID 175791496
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
3-(1-ethyltriazol-4-yl)-5-piperidin-1-ylpyridine
CID 176815874
6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole
CID 177373546
1-(1H-indol-2-ylmethyl)-4-pyridin-4-ylpiperidin-4-ol
CID 156898163
1-cyclobutyl-N-[[6-[(4-imidazo[5,1-b][1,3]thiazol-2-yltriazol-1-yl)methyl]-1H-indol-2-yl]methyl]methanamine
CID 169095796
tert-butyl N-[[2-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]carbamate
CID 176815719
CID 174070100
CID 174070100
N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-1-[2-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanamine
CID 176815806
[2-(azepan-1-ylmethyl)-1H-indol-6-yl]methanamine
CID 117179946

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole?
The IUPAC name of 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole (CID 171084531) is 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole.
What is the SMILES notation for 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole?
The canonical SMILES for 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole is CC1(C)CCN(Cc2cc3ccc(Cn4cc(-c5cncc(N6CC=CC6)c5)nn4)cc3[nH]2)CC1.
What is the InChIKey of 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole?
The InChIKey is AZIIJKZKJJHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7/c1-28(2)7-11-33(12-8-28)19-24-14-22-6-5-21(13-26(22)30-24)18-35-20-27(31-32-35)23-15-25(17-29-16-23)34-9-3-4-10-34/h3-6,13-17,20,30H,7-12,18-19H2,1-2H3.
What are the key properties of 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole?
6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole has a molecular weight of 467.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[5-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]triazol-1-yl]methyl]-2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 171084531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).