1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C25H32ClN3O2 — CID 71472414

IUPAC1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H32ClN3O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,12-19-7-5-4-6-8-19)22-10-9-20(26)11-23(22)29/h4-11,18,21,27H,12-17H2,1-3H3/t18-,21-,25?/m1/s1
InChIKeyZFPFQGHPNXJYDC-LCHCQGBESA-N
MW442.00 g/mol
LogP3.50
Rot. Bonds6

About 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 71472414) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID71472414
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H32ClN3O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,12-19-7-5-4-6-8-19)22-10-9-20(26)11-23(22)29/h4-11,18,21,27H,12-17H2,1-3H3/t18-,21-,25?/m1/s1
InChIKeyZFPFQGHPNXJYDC-LCHCQGBESA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 71472414) is 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is ZFPFQGHPNXJYDC-LCHCQGBESA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-18-14-28(21(13-27-18)16-31-3)15-24(30)29-17-25(2,12-19-7-5-4-6-8-19)22-10-9-20(26)11-23(22)29/h4-11,18,21,27H,12-17H2,1-3H3/t18-,21-,25?/m1/s1.
What are the key properties of 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 442.00 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).