[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone

C18H18BrN3O3S2 — CID 32581697

IUPAC[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2ccccc21
InChIInChI=1S/C18H18BrN3O3S2/c1-20-12-14(13-4-2-3-5-15(13)20)18(23)21-8-10-22(11-9-21)27(24,25)17-7-6-16(19)26-17/h2-7,12H,8-11H2,1H3
InChIKeyPHVHMYGLEYGGSK-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.15
Rot. Bonds3

About [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone (PubChem CID 32581697) has the molecular formula C18H18BrN3O3S2 and a molecular weight of 468.40 g/mol. Its IUPAC name is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
PubChem CID32581697
Molecular FormulaC18H18BrN3O3S2
Molecular Weight468.40 g/mol
Exact Mass467.00
IUPAC Name[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2ccccc21
InChIInChI=1S/C18H18BrN3O3S2/c1-20-12-14(13-4-2-3-5-15(13)20)18(23)21-8-10-22(11-9-21)27(24,25)17-7-6-16(19)26-17/h2-7,12H,8-11H2,1H3
InChIKeyPHVHMYGLEYGGSK-UHFFFAOYSA-N
XLogP3.15
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
CID 29139468
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
CID 41322133
[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808586
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 9298516
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 17145704

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone (CID 32581697) is [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2ccccc21.
What is the InChIKey of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is PHVHMYGLEYGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S2/c1-20-12-14(13-4-2-3-5-15(13)20)18(23)21-8-10-22(11-9-21)27(24,25)17-7-6-16(19)26-17/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone?
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 468.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 32581697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).