(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone

C21H20BrN3O2 — CID 29139468

IUPAC(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)c2ccccc21
InChIInChI=1S/C21H20BrN3O2/c1-23-14-18(17-7-2-3-8-19(17)23)21(27)25-11-9-24(10-12-25)20(26)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3
InChIKeyANCHPYWCVIWTBN-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.54
Rot. Bonds2

About (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 29139468) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID29139468
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)c2ccccc21
InChIInChI=1S/C21H20BrN3O2/c1-23-14-18(17-7-2-3-8-19(17)23)21(27)25-11-9-24(10-12-25)20(26)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3
InChIKeyANCHPYWCVIWTBN-UHFFFAOYSA-N
XLogP3.54
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808586
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
(1-methylindol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27041838
1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800667
(5-bromo-1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 172654558
1-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]indole-3-carboxamide
CID 51120858
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 32581697
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone (CID 29139468) is (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone is Cn1cc(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)c2ccccc21.
What is the InChIKey of (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is ANCHPYWCVIWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-23-14-18(17-7-2-3-8-19(17)23)21(27)25-11-9-24(10-12-25)20(26)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3.
What are the key properties of (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 426.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 29139468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).