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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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).