1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione

C21H26N4O2 — CID 164886604

IUPAC1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1n1cc(CN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3/t14-,16+,19+/m1/s1
InChIKeyKESHTJCSTIPJBH-ALKREAHSSA-N
MW366.47 g/mol
LogP3.64
Rot. Bonds4

About 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione

1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione (PubChem CID 164886604) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione
PubChem CID164886604
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1n1cc(CN2C(=O)C(=O)c3ccccc32)nn1
InChIInChI=1S/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3/t14-,16+,19+/m1/s1
InChIKeyKESHTJCSTIPJBH-ALKREAHSSA-N
XLogP3.64
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione (CID 164886604) is 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1n1cc(CN2C(=O)C(=O)c3ccccc32)nn1.
What is the InChIKey of 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione?
The InChIKey is KESHTJCSTIPJBH-ALKREAHSSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(2)16-9-8-14(3)10-19(16)25-12-15(22-23-25)11-24-18-7-5-4-6-17(18)20(26)21(24)27/h4-7,12-14,16,19H,8-11H2,1-3H3/t14-,16+,19+/m1/s1.
What are the key properties of 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione?
1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione has a molecular weight of 366.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]triazol-4-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 164886604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).