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

C25H30N4O2 — CID 90232002

IUPAC1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C25H30N4O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,20-7-5-4-6-8-20)22-10-9-19(12-26)11-23(22)29/h4-11,18,21,27H,13-17H2,1-3H3/t18-,21-,25?/m1/s1
InChIKeyDYXVCQMOKHZKMO-LCHCQGBESA-N
MW418.54 g/mol
LogP2.52
Rot. Bonds5

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

1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile (PubChem CID 90232002) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile
PubChem CID90232002
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C25H30N4O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,20-7-5-4-6-8-20)22-10-9-19(12-26)11-23(22)29/h4-11,18,21,27H,13-17H2,1-3H3/t18-,21-,25?/m1/s1
InChIKeyDYXVCQMOKHZKMO-LCHCQGBESA-N
XLogP2.52
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.52
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-methyl-3-phenyl-2H-indole-6-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile (CID 90232002) is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21.
What is the InChIKey of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
The InChIKey is DYXVCQMOKHZKMO-LCHCQGBESA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,20-7-5-4-6-8-20)22-10-9-19(12-26)11-23(22)29/h4-11,18,21,27H,13-17H2,1-3H3/t18-,21-,25?/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-3-phenyl-2H-indole-6-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 2.52, 5 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-methyl-3-phenyl-2H-indole-6-carbonitrile is sourced from PubChem (CID 90232002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).