3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one

C19H25N5O3S — CID 91924096

IUPAC3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCn1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1
InChIInChI=1S/C19H25N5O3S/c1-19(2)15-10-14(6-7-16(15)21-18(19)25)28(26,27)24-8-4-5-13(11-24)9-17-22-20-12-23(17)3/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,21,25)
InChIKeyWYGAALCHHFSPJL-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.69
Rot. Bonds4

About 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one

3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one (PubChem CID 91924096) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
PubChem CID91924096
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCn1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1
InChIInChI=1S/C19H25N5O3S/c1-19(2)15-10-14(6-7-16(15)21-18(19)25)28(26,27)24-8-4-5-13(11-24)9-17-22-20-12-23(17)3/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,21,25)
InChIKeyWYGAALCHHFSPJL-UHFFFAOYSA-N
XLogP1.69
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one (CID 91924096) is 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one is Cn1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1.
What is the InChIKey of 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
The InChIKey is WYGAALCHHFSPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-19(2)15-10-14(6-7-16(15)21-18(19)25)28(26,27)24-8-4-5-13(11-24)9-17-22-20-12-23(17)3/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,21,25).
What are the key properties of 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one has a molecular weight of 403.51 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one is sourced from PubChem (CID 91924096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).