(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

C14H16BrN3O — CID 11120826

IUPAC(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1
InChIInChI=1S/C14H16BrN3O/c1-17-5-7-18(8-6-17)14(19)13-9-10-11(15)3-2-4-12(10)16-13/h2-4,9,16H,5-8H2,1H3
InChIKeyVYMYYMVDBIBNQD-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.32
Rot. Bonds1

About (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 11120826) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID11120826
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1
InChIInChI=1S/C14H16BrN3O/c1-17-5-7-18(8-6-17)14(19)13-9-10-11(15)3-2-4-12(10)16-13/h2-4,9,16H,5-8H2,1H3
InChIKeyVYMYYMVDBIBNQD-UHFFFAOYSA-N
XLogP2.32
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Jnj-7777120
CID 4908365
Rhetsinine
CID 99652
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
N-Phenyl-1H-indole-2-carboxamide
CID 589138
N-methyl-N-phenyl-1H-indole-2-carboxamide
CID 821483
N-Benzyl-1H-indole-2-carboxamide
CID 8023988
(1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4060730
(5-methyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 4242975
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
(4-ethylpiperazin-1-yl)(1H-indol-2-yl)methanone
CID 11821243
N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 12627221
N-Benzyl,N-methyl-1H-indole-2-carboxamide
CID 23020609

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 11120826) is (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1.
What is the InChIKey of (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VYMYYMVDBIBNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-5-7-18(8-6-17)14(19)13-9-10-11(15)3-2-4-12(10)16-13/h2-4,9,16H,5-8H2,1H3.
What are the key properties of (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 322.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11120826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).