1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile

C21H30N4O2 — CID 90231916

IUPAC1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(C)c(C#N)cc21
InChIInChI=1S/C21H30N4O2/c1-14-6-18-19(7-16(14)8-22)25(13-21(18,3)4)20(26)11-24-10-15(2)23-9-17(24)12-27-5/h6-7,15,17,23H,9-13H2,1-5H3/t15-,17-/m1/s1
InChIKeyZYWNTIVOMFMRMA-NVXWUHKLSA-N
MW370.50 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile

1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile (PubChem CID 90231916) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile
PubChem CID90231916
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(C)c(C#N)cc21
InChIInChI=1S/C21H30N4O2/c1-14-6-18-19(7-16(14)8-22)25(13-21(18,3)4)20(26)11-24-10-15(2)23-9-17(24)12-27-5/h6-7,15,17,23H,9-13H2,1-5H3/t15-,17-/m1/s1
InChIKeyZYWNTIVOMFMRMA-NVXWUHKLSA-N
XLogP1.80
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile (CID 90231916) is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(C)c(C#N)cc21.
What is the InChIKey of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile?
The InChIKey is ZYWNTIVOMFMRMA-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14-6-18-19(7-16(14)8-22)25(13-21(18,3)4)20(26)11-24-10-15(2)23-9-17(24)12-27-5/h6-7,15,17,23H,9-13H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile?
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile has a molecular weight of 370.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3,5-trimethyl-2H-indole-6-carbonitrile is sourced from PubChem (CID 90231916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).