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

C20H28N4O2 — CID 70980868

IUPAC1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(C#N)cc21
InChIInChI=1S/C20H28N4O2/c1-14-10-23(16(9-22-14)12-26-4)11-19(25)24-13-20(2,3)17-6-5-15(8-21)7-18(17)24/h5-7,14,16,22H,9-13H2,1-4H3/t14-,16-/m1/s1
InChIKeyNRPTVDRHFPOOSF-GDBMZVCRSA-N
MW356.47 g/mol
LogP1.49
Rot. Bonds4

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

1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile (PubChem CID 70980868) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile
PubChem CID70980868
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(C#N)cc21
InChIInChI=1S/C20H28N4O2/c1-14-10-23(16(9-22-14)12-26-4)11-19(25)24-13-20(2,3)17-6-5-15(8-21)7-18(17)24/h5-7,14,16,22H,9-13H2,1-4H3/t14-,16-/m1/s1
InChIKeyNRPTVDRHFPOOSF-GDBMZVCRSA-N
XLogP1.49
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.49
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-dimethyl-2H-indole-6-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile (CID 70980868) is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(C#N)cc21.
What is the InChIKey of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile?
The InChIKey is NRPTVDRHFPOOSF-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-10-23(16(9-22-14)12-26-4)11-19(25)24-13-20(2,3)17-6-5-15(8-21)7-18(17)24/h5-7,14,16,22H,9-13H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile?
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile has a molecular weight of 356.47 g/mol, XLogP of 1.49, 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-dimethyl-2H-indole-6-carbonitrile is sourced from PubChem (CID 70980868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).