1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C27H27BrClN3O3S — CID 46504137

IUPAC1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C27H27BrClN3O3S/c1-19(33)32-12-11-22-17-24(28)26(18-25(22)32)36(34,35)31-15-13-30(14-16-31)27(20-5-3-2-4-6-20)21-7-9-23(29)10-8-21/h2-10,17-18,27H,11-16H2,1H3
InChIKeyGHMCKSPRQAXRNO-UHFFFAOYSA-N
MW588.96 g/mol
LogP5.11
Rot. Bonds5

About 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 46504137) has the molecular formula C27H27BrClN3O3S and a molecular weight of 588.96 g/mol. Its IUPAC name is 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID46504137
Molecular FormulaC27H27BrClN3O3S
Molecular Weight588.96 g/mol
Exact Mass587.06
IUPAC Name1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C27H27BrClN3O3S/c1-19(33)32-12-11-22-17-24(28)26(18-25(22)32)36(34,35)31-15-13-30(14-16-31)27(20-5-3-2-4-6-20)21-7-9-23(29)10-8-21/h2-10,17-18,27H,11-16H2,1H3
InChIKeyGHMCKSPRQAXRNO-UHFFFAOYSA-N
XLogP5.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 92853787
[5-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 92853788
1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94850856
1-(3-chloro-2-methylphenyl)sulfonyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
CID 92772321
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 46504811
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 92655636
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 46248416

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 46504137) is 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is GHMCKSPRQAXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O3S/c1-19(33)32-12-11-22-17-24(28)26(18-25(22)32)36(34,35)31-15-13-30(14-16-31)27(20-5-3-2-4-6-20)21-7-9-23(29)10-8-21/h2-10,17-18,27H,11-16H2,1H3.
What are the key properties of 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 588.96 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 46504137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).