1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one

C24H36N4O3 — CID 90232259

IUPAC1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(CN3CCCC3=O)cc21
InChIInChI=1S/C24H36N4O3/c1-17-12-27(19(11-25-17)15-31-4)14-23(30)28-16-24(2,3)20-8-7-18(10-21(20)28)13-26-9-5-6-22(26)29/h7-8,10,17,19,25H,5-6,9,11-16H2,1-4H3/t17-,19-/m1/s1
InChIKeyPYNDAARVFNVHBB-IEBWSBKVSA-N
MW428.58 g/mol
LogP1.74
Rot. Bonds6

About 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one

1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one (PubChem CID 90232259) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one
PubChem CID90232259
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(CN3CCCC3=O)cc21
InChIInChI=1S/C24H36N4O3/c1-17-12-27(19(11-25-17)15-31-4)14-23(30)28-16-24(2,3)20-8-7-18(10-21(20)28)13-26-9-5-6-22(26)29/h7-8,10,17,19,25H,5-6,9,11-16H2,1-4H3/t17-,19-/m1/s1
InChIKeyPYNDAARVFNVHBB-IEBWSBKVSA-N
XLogP1.74
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one (CID 90232259) is 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(CN3CCCC3=O)cc21.
What is the InChIKey of 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one?
The InChIKey is PYNDAARVFNVHBB-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17-12-27(19(11-25-17)15-31-4)14-23(30)28-16-24(2,3)20-8-7-18(10-21(20)28)13-26-9-5-6-22(26)29/h7-8,10,17,19,25H,5-6,9,11-16H2,1-4H3/t17-,19-/m1/s1.
What are the key properties of 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one?
1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one has a molecular weight of 428.58 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indol-6-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90232259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).