5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole

C52H61N13 — CID 145248065

IUPAC5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
SMILESCC.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(C6=CCNCC6)cc45)cc23)CC1.Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C25H27N7.C25H28N6.C2H6/c1-16-26-15-24(31(16)3)17-7-8-21-19(13-17)25(29-28-21)22-14-18-20(27-22)5-4-6-23(18)32-11-9-30(2)10-12-32;1-30-11-13-31(14-12-30)24-4-2-3-21-19(24)16-23(27-21)25-20-15-18(5-6-22(20)28-29-25)17-7-9-26-10-8-17;1-2/h4-8,13-15,27H,9-12H2,1-3H3,(H,28,29);2-7,15-16,26-27H,8-14H2,1H3,(H,28,29);1-2H3
InChIKeyOZDUXZIXDBSCHH-UHFFFAOYSA-N
MW868.15 g/mol
LogP9.04
Rot. Bonds6

About 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole

5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole (PubChem CID 145248065) has the molecular formula C52H61N13 and a molecular weight of 868.15 g/mol. Its IUPAC name is 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole.

Molecular Properties

Compound Name5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
PubChem CID145248065
Molecular FormulaC52H61N13
Molecular Weight868.15 g/mol
Exact Mass867.52
IUPAC Name5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
SMILESCC.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(C6=CCNCC6)cc45)cc23)CC1.Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)n1C
InChIInChI=1S/C25H27N7.C25H28N6.C2H6/c1-16-26-15-24(31(16)3)17-7-8-21-19(13-17)25(29-28-21)22-14-18-20(27-22)5-4-6-23(18)32-11-9-30(2)10-12-32;1-30-11-13-31(14-12-30)24-4-2-3-21-19(24)16-23(27-21)25-20-15-18(5-6-22(20)28-29-25)17-7-9-26-10-8-17;1-2/h4-8,13-15,27H,9-12H2,1-3H3,(H,28,29);2-7,15-16,26-27H,8-14H2,1H3,(H,28,29);1-2H3
InChIKeyOZDUXZIXDBSCHH-UHFFFAOYSA-N
XLogP9.04
TPSA131.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.15
LogP ≤ 59.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole?
The IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole (CID 145248065) is 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole.
What is the SMILES notation for 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole?
The canonical SMILES for 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole is CC.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(C6=CCNCC6)cc45)cc23)CC1.Cc1ncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)c3c2)n1C.
What is the InChIKey of 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole?
The InChIKey is OZDUXZIXDBSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7.C25H28N6.C2H6/c1-16-26-15-24(31(16)3)17-7-8-21-19(13-17)25(29-28-21)22-14-18-20(27-22)5-4-6-23(18)32-11-9-30(2)10-12-32;1-30-11-13-31(14-12-30)24-4-2-3-21-19(24)16-23(27-21)25-20-15-18(5-6-22(20)28-29-25)17-7-9-26-10-8-17;1-2/h4-8,13-15,27H,9-12H2,1-3H3,(H,28,29);2-7,15-16,26-27H,8-14H2,1H3,(H,28,29);1-2H3.
What are the key properties of 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole?
5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole has a molecular weight of 868.15 g/mol, XLogP of 9.04, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylimidazol-4-yl)-3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazole;ethane;3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole is sourced from PubChem (CID 145248065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).