1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

C21H28ClN5O — CID 90232249

IUPAC1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C21H28ClN5O/c1-15-11-25(17(10-23-15)12-26-8-4-7-24-26)13-20(28)27-14-21(2,3)18-6-5-16(22)9-19(18)27/h4-9,15,17,23H,10-14H2,1-3H3/t15-,17-/m1/s1
InChIKeyYLKLZAKFJBUREM-NVXWUHKLSA-N
MW401.94 g/mol
LogP2.52
Rot. Bonds4

About 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone

1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 90232249) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID90232249
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1
InChIInChI=1S/C21H28ClN5O/c1-15-11-25(17(10-23-15)12-26-8-4-7-24-26)13-20(28)27-14-21(2,3)18-6-5-16(22)9-19(18)27/h4-9,15,17,23H,10-14H2,1-3H3/t15-,17-/m1/s1
InChIKeyYLKLZAKFJBUREM-NVXWUHKLSA-N
XLogP2.52
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
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-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone (CID 90232249) is 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1.
What is the InChIKey of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is YLKLZAKFJBUREM-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-15-11-25(17(10-23-15)12-26-8-4-7-24-26)13-20(28)27-14-21(2,3)18-6-5-16(22)9-19(18)27/h4-9,15,17,23H,10-14H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone?
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 401.94 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90232249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).