2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

C32H32N6O3S — CID 66695755

IUPAC2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
SMILESCC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1
InChIInChI=1S/C32H32N6O3S/c1-22(2)37-15-13-36(14-16-37)21-24-19-34-32(41-24)28-17-23(26-9-6-10-30-27(26)11-12-33-30)18-31-29(28)20-35-38(31)42(39,40)25-7-4-3-5-8-25/h3-12,17-20,22,33H,13-16,21H2,1-2H3
InChIKeyUCOQSDMILNSXND-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.60
Rot. Bonds7

About 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole (PubChem CID 66695755) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
PubChem CID66695755
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Name2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
SMILESCC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1
InChIInChI=1S/C32H32N6O3S/c1-22(2)37-15-13-36(14-16-37)21-24-19-34-32(41-24)28-17-23(26-9-6-10-30-27(26)11-12-33-30)18-31-29(28)20-35-38(31)42(39,40)25-7-4-3-5-8-25/h3-12,17-20,22,33H,13-16,21H2,1-2H3
InChIKeyUCOQSDMILNSXND-UHFFFAOYSA-N
XLogP5.60
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole (CID 66695755) is 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole is CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4c3cnn4S(=O)(=O)c3ccccc3)o2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
The InChIKey is UCOQSDMILNSXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-22(2)37-15-13-36(14-16-37)21-24-19-34-32(41-24)28-17-23(26-9-6-10-30-27(26)11-12-33-30)18-31-29(28)20-35-38(31)42(39,40)25-7-4-3-5-8-25/h3-12,17-20,22,33H,13-16,21H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole?
2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole has a molecular weight of 580.71 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-6-(1H-indol-4-yl)indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 66695755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).