6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole

C27H29N7 — CID 177373546

IUPAC6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole
SMILESc1cc2cc(CCCC3CCC3)[nH]c2cc1Cn1cc(-c2cc(N3CC3)cc3[nH]ncc23)nn1
InChIInChI=1S/C27H29N7/c1-3-18(4-1)5-2-6-21-12-20-8-7-19(11-25(20)29-21)16-34-17-27(31-32-34)23-13-22(33-9-10-33)14-26-24(23)15-28-30-26/h7-8,11-15,17-18,29H,1-6,9-10,16H2,(H,28,30)
InChIKeyDSCFGHSVVVRISF-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.29
Rot. Bonds8

About 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole

6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole (PubChem CID 177373546) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole.

Molecular Properties

Compound Name6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole
PubChem CID177373546
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole
SMILESc1cc2cc(CCCC3CCC3)[nH]c2cc1Cn1cc(-c2cc(N3CC3)cc3[nH]ncc23)nn1
InChIInChI=1S/C27H29N7/c1-3-18(4-1)5-2-6-21-12-20-8-7-19(11-25(20)29-21)16-34-17-27(31-32-34)23-13-22(33-9-10-33)14-26-24(23)15-28-30-26/h7-8,11-15,17-18,29H,1-6,9-10,16H2,(H,28,30)
InChIKeyDSCFGHSVVVRISF-UHFFFAOYSA-N
XLogP5.29
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]-1H-indazol-6-yl]morpholine
CID 175276114
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
1-cyclobutyl-N-[[2-[[4-(6-fluoro-1H-indazol-4-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanamine;[2-[[4-(6-fluoro-1H-indazol-4-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methanol
CID 155167611
[4-[1-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1H-indazol-6-yl]-morpholin-4-ylmethanone
CID 155167716
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
4-[1-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-N-(2-hydroxyethyl)-1H-indazole-6-carboxamide
CID 155167545
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
5-[1-[[2-[(4,4-dimethylpiperidin-1-yl)methyl]-1H-indol-6-yl]methyl]triazol-4-yl]-N,N-dimethylpyridin-3-amine
CID 171475586
2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
CID 158480844
1-[[[2-[[4-(1H-indazol-4-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]cyclohexan-1-ol
CID 155167449
2-[[4-[(3S)-oxolan-3-yl]triazol-1-yl]methyl]-1H-indole
CID 97154603
2-cyclopropyl-N-(1H-indazol-6-ylmethyl)ethanamine
CID 115656450

Frequently Asked Questions

What is the IUPAC name of 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole?
The IUPAC name of 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole (CID 177373546) is 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole.
What is the SMILES notation for 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole?
The canonical SMILES for 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole is c1cc2cc(CCCC3CCC3)[nH]c2cc1Cn1cc(-c2cc(N3CC3)cc3[nH]ncc23)nn1.
What is the InChIKey of 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole?
The InChIKey is DSCFGHSVVVRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-3-18(4-1)5-2-6-21-12-20-8-7-19(11-25(20)29-21)16-34-17-27(31-32-34)23-13-22(33-9-10-33)14-26-24(23)15-28-30-26/h7-8,11-15,17-18,29H,1-6,9-10,16H2,(H,28,30).
What are the key properties of 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole?
6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole has a molecular weight of 451.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aziridin-1-yl)-4-[1-[[2-(3-cyclobutylpropyl)-1H-indol-6-yl]methyl]triazol-4-yl]-1H-indazole is sourced from PubChem (CID 177373546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).