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

C20H30ClN3O2 — CID 71472617

IUPAC1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCCC1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)c2cc(Cl)ccc21
InChIInChI=1S/C20H30ClN3O2/c1-5-20(3)13-24(18-8-15(21)6-7-17(18)20)19(25)11-23-10-14(2)22-9-16(23)12-26-4/h6-8,14,16,22H,5,9-13H2,1-4H3/t14-,16-,20?/m1/s1
InChIKeyRQHFOWITPJFASQ-BISUUYRGSA-N
MW379.93 g/mol
LogP2.66
Rot. Bonds5

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

1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 71472617) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID71472617
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCCC1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)c2cc(Cl)ccc21
InChIInChI=1S/C20H30ClN3O2/c1-5-20(3)13-24(18-8-15(21)6-7-17(18)20)19(25)11-23-10-14(2)22-9-16(23)12-26-4/h6-8,14,16,22H,5,9-13H2,1-4H3/t14-,16-,20?/m1/s1
InChIKeyRQHFOWITPJFASQ-BISUUYRGSA-N
XLogP2.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 71472617) is 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is CCC1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)c2cc(Cl)ccc21.
What is the InChIKey of 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is RQHFOWITPJFASQ-BISUUYRGSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-5-20(3)13-24(18-8-15(21)6-7-17(18)20)19(25)11-23-10-14(2)22-9-16(23)12-26-4/h6-8,14,16,22H,5,9-13H2,1-4H3/t14-,16-,20?/m1/s1.
What are the key properties of 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 379.93 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).