[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone

C21H28BrN3O — CID 69491353

IUPAC[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-23-9-11-24(12-10-23)21(26)19-15-25(14-16-5-3-2-4-6-16)20-13-17(22)7-8-18(19)20/h7-8,13,15-16H,2-6,9-12,14H2,1H3
InChIKeyBIWZFBGZKMCACN-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.37
Rot. Bonds3

About [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone

[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 69491353) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID69491353
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1
InChIInChI=1S/C21H28BrN3O/c1-23-9-11-24(12-10-23)21(26)19-15-25(14-16-5-3-2-4-6-16)20-13-17(22)7-8-18(19)20/h7-8,13,15-16H,2-6,9-12,14H2,1H3
InChIKeyBIWZFBGZKMCACN-UHFFFAOYSA-N
XLogP4.37
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-3-(4-methylpiperazine-1-carbonyl)indole-6-carbonitrile
CID 69488577
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69490579
[6-bromo-1-(4,5-dihydro-1H-imidazol-2-ylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22573969
(6-bromo-1-ethylindol-3-yl)-(3-methylazetidin-1-yl)methanone
CID 172674672
[5-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
CID 118717936
1-(cyclopropylmethyl)-6-fluoroindole-3-carboxylic acid
CID 23073204
1-(cyclopropylmethyl)-6-methoxyindole-3-carboxylic acid
CID 23073174
(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
1-(cyclopentylmethyl)-3-methylindole-6-carboxylic acid;hydrochloride
CID 67637530
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894

Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 69491353) is [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1.
What is the InChIKey of [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BIWZFBGZKMCACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-23-9-11-24(12-10-23)21(26)19-15-25(14-16-5-3-2-4-6-16)20-13-17(22)7-8-18(19)20/h7-8,13,15-16H,2-6,9-12,14H2,1H3.
What are the key properties of [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 418.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 69491353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).