[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

C30H30N4O4S — CID 118138233

IUPAC[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(OCC(C)(C)C)cc4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C30H30N4O4S/c1-20-9-15-24(16-10-20)39(36,37)34-26-8-6-5-7-21(26)17-27(34)28(35)25-18-32-33(29(25)31)22-11-13-23(14-12-22)38-19-30(2,3)4/h5-18H,19,31H2,1-4H3
InChIKeyBTKUGGMBKPORQM-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.61
Rot. Bonds7

About [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone

[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (PubChem CID 118138233) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
PubChem CID118138233
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(OCC(C)(C)C)cc4)c3N)cc3ccccc32)cc1
InChIInChI=1S/C30H30N4O4S/c1-20-9-15-24(16-10-20)39(36,37)34-26-8-6-5-7-21(26)17-27(34)28(35)25-18-32-33(29(25)31)22-11-13-23(14-12-22)38-19-30(2,3)4/h5-18H,19,31H2,1-4H3
InChIKeyBTKUGGMBKPORQM-UHFFFAOYSA-N
XLogP5.61
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone (CID 118138233) is [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(OCC(C)(C)C)cc4)c3N)cc3ccccc32)cc1.
What is the InChIKey of [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
The InChIKey is BTKUGGMBKPORQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-20-9-15-24(16-10-20)39(36,37)34-26-8-6-5-7-21(26)17-27(34)28(35)25-18-32-33(29(25)31)22-11-13-23(14-12-22)38-19-30(2,3)4/h5-18H,19,31H2,1-4H3.
What are the key properties of [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone?
[5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone has a molecular weight of 542.66 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazol-4-yl]-[1-(4-methylphenyl)sulfonylindol-2-yl]methanone is sourced from PubChem (CID 118138233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).