N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C25H30N4O3S — CID 55555176

IUPACN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)Nc3cc(C(C)(C)C)nn3Cc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C25H30N4O3S/c1-17-13-20-14-19(11-12-21(20)29(17)33(5,31)32)24(30)26-23-15-22(25(2,3)4)27-28(23)16-18-9-7-6-8-10-18/h6-12,14-15,17H,13,16H2,1-5H3,(H,26,30)
InChIKeyCBVKYKPREIULNN-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.19
Rot. Bonds5

About N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 55555176) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID55555176
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)Nc3cc(C(C)(C)C)nn3Cc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C25H30N4O3S/c1-17-13-20-14-19(11-12-21(20)29(17)33(5,31)32)24(30)26-23-15-22(25(2,3)4)27-28(23)16-18-9-7-6-8-10-18/h6-12,14-15,17H,13,16H2,1-5H3,(H,26,30)
InChIKeyCBVKYKPREIULNN-UHFFFAOYSA-N
XLogP4.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 55555176) is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)Nc3cc(C(C)(C)C)nn3Cc3ccccc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is CBVKYKPREIULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-13-20-14-19(11-12-21(20)29(17)33(5,31)32)24(30)26-23-15-22(25(2,3)4)27-28(23)16-18-9-7-6-8-10-18/h6-12,14-15,17H,13,16H2,1-5H3,(H,26,30).
What are the key properties of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 55555176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).