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

C21H29N5O3S — CID 91911868

IUPAC3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCC(C)n1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1
InChIInChI=1S/C21H29N5O3S/c1-14(2)26-13-22-24-19(26)10-15-6-5-9-25(12-15)30(28,29)16-7-8-18-17(11-16)21(3,4)20(27)23-18/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3,(H,23,27)
InChIKeyDQMCPBGSDNAFOH-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.73
Rot. Bonds5

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

3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one (PubChem CID 91911868) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
PubChem CID91911868
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one
SMILESCC(C)n1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1
InChIInChI=1S/C21H29N5O3S/c1-14(2)26-13-22-24-19(26)10-15-6-5-9-25(12-15)30(28,29)16-7-8-18-17(11-16)21(3,4)20(27)23-18/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3,(H,23,27)
InChIKeyDQMCPBGSDNAFOH-UHFFFAOYSA-N
XLogP2.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.73
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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one (CID 91911868) is 3,3-dimethyl-5-[3-[(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one is CC(C)n1cnnc1CC1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)C1.
What is the InChIKey of 3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
The InChIKey is DQMCPBGSDNAFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(2)26-13-22-24-19(26)10-15-6-5-9-25(12-15)30(28,29)16-7-8-18-17(11-16)21(3,4)20(27)23-18/h7-8,11,13-15H,5-6,9-10,12H2,1-4H3,(H,23,27).
What are the key properties of 3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one?
3,3-dimethyl-5-[3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one has a molecular weight of 431.56 g/mol, XLogP of 2.73, 5 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-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]sulfonyl-1H-indol-2-one is sourced from PubChem (CID 91911868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).