1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole

C45H32N14O4S2 — CID 66777239

IUPAC1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole
SMILESCc1ccc(S(=O)(=O)n2ncc3c(-c4nn[nH]n4)cc(-c4cccc5[nH]ccc45)cc32)cc1.O=S(=O)(c1ccccc1)n1ncc2c(-c3nn[nH]n3)cc(-c3cccc4[nH]ccc34)cc21
InChIInChI=1S/C23H17N7O2S.C22H15N7O2S/c1-14-5-7-16(8-6-14)33(31,32)30-22-12-15(17-3-2-4-21-18(17)9-10-24-21)11-19(20(22)13-25-30)23-26-28-29-27-23;30-32(31,15-5-2-1-3-6-15)29-21-12-14(16-7-4-8-20-17(16)9-10-23-20)11-18(19(21)13-24-29)22-25-27-28-26-22/h2-13,24H,1H3,(H,26,27,28,29);1-13,23H,(H,25,26,27,28)
InChIKeyOFCCFZKRZAERAG-UHFFFAOYSA-N
MW896.98 g/mol
LogP7.51
Rot. Bonds8

About 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole

1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole (PubChem CID 66777239) has the molecular formula C45H32N14O4S2 and a molecular weight of 896.98 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole
PubChem CID66777239
Molecular FormulaC45H32N14O4S2
Molecular Weight896.98 g/mol
Exact Mass896.22
IUPAC Name1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole
SMILESCc1ccc(S(=O)(=O)n2ncc3c(-c4nn[nH]n4)cc(-c4cccc5[nH]ccc45)cc32)cc1.O=S(=O)(c1ccccc1)n1ncc2c(-c3nn[nH]n3)cc(-c3cccc4[nH]ccc34)cc21
InChIInChI=1S/C23H17N7O2S.C22H15N7O2S/c1-14-5-7-16(8-6-14)33(31,32)30-22-12-15(17-3-2-4-21-18(17)9-10-24-21)11-19(20(22)13-25-30)23-26-28-29-27-23;30-32(31,15-5-2-1-3-6-15)29-21-12-14(16-7-4-8-20-17(16)9-10-23-20)11-18(19(21)13-24-29)22-25-27-28-26-22/h2-13,24H,1H3,(H,26,27,28,29);1-13,23H,(H,25,26,27,28)
InChIKeyOFCCFZKRZAERAG-UHFFFAOYSA-N
XLogP7.51
TPSA244.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.98
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole?
The IUPAC name of 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole (CID 66777239) is 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole?
The canonical SMILES for 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole is Cc1ccc(S(=O)(=O)n2ncc3c(-c4nn[nH]n4)cc(-c4cccc5[nH]ccc45)cc32)cc1.O=S(=O)(c1ccccc1)n1ncc2c(-c3nn[nH]n3)cc(-c3cccc4[nH]ccc34)cc21.
What is the InChIKey of 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole?
The InChIKey is OFCCFZKRZAERAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2S.C22H15N7O2S/c1-14-5-7-16(8-6-14)33(31,32)30-22-12-15(17-3-2-4-21-18(17)9-10-24-21)11-19(20(22)13-25-30)23-26-28-29-27-23;30-32(31,15-5-2-1-3-6-15)29-21-12-14(16-7-4-8-20-17(16)9-10-23-20)11-18(19(21)13-24-29)22-25-27-28-26-22/h2-13,24H,1H3,(H,26,27,28,29);1-13,23H,(H,25,26,27,28).
What are the key properties of 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole?
1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole has a molecular weight of 896.98 g/mol, XLogP of 7.51, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-(1H-indol-4-yl)-4-(2H-tetrazol-5-yl)indazole;6-(1H-indol-4-yl)-1-(4-methylphenyl)sulfonyl-4-(2H-tetrazol-5-yl)indazole is sourced from PubChem (CID 66777239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).