4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one

C20H28N4O2 — CID 121433430

IUPAC4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one
SMILESCc1cc(NCC2CCOCC2)c2[nH]c(CN3CCNC(=O)C3)cc2c1
InChIInChI=1S/C20H28N4O2/c1-14-8-16-10-17(12-24-5-4-21-19(25)13-24)23-20(16)18(9-14)22-11-15-2-6-26-7-3-15/h8-10,15,22-23H,2-7,11-13H2,1H3,(H,21,25)
InChIKeyKVEQSMNFSDTHOH-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.25
Rot. Bonds5

About 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one

4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one (PubChem CID 121433430) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one
PubChem CID121433430
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one
SMILESCc1cc(NCC2CCOCC2)c2[nH]c(CN3CCNC(=O)C3)cc2c1
InChIInChI=1S/C20H28N4O2/c1-14-8-16-10-17(12-24-5-4-21-19(25)13-24)23-20(16)18(9-14)22-11-15-2-6-26-7-3-15/h8-10,15,22-23H,2-7,11-13H2,1H3,(H,21,25)
InChIKeyKVEQSMNFSDTHOH-UHFFFAOYSA-N
XLogP2.25
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one (CID 121433430) is 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one is Cc1cc(NCC2CCOCC2)c2[nH]c(CN3CCNC(=O)C3)cc2c1.
What is the InChIKey of 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one?
The InChIKey is KVEQSMNFSDTHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-8-16-10-17(12-24-5-4-21-19(25)13-24)23-20(16)18(9-14)22-11-15-2-6-26-7-3-15/h8-10,15,22-23H,2-7,11-13H2,1H3,(H,21,25).
What are the key properties of 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one?
4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-7-(oxan-4-ylmethylamino)-1H-indol-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 121433430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).