1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

C23H28BrN3O3S — CID 100846232

IUPAC1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)cc21
InChIInChI=1S/C23H28BrN3O3S/c1-4-23(28)27-10-9-18-13-20(24)22(14-21(18)27)31(29,30)25-11-12-26(17(3)15-25)19-7-5-16(2)6-8-19/h5-8,13-14,17H,4,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyLDKDIUBUDGFNNA-KRWDZBQOSA-N
MW506.47 g/mol
LogP3.96
Rot. Bonds4

About 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one

1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 100846232) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID100846232
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)cc21
InChIInChI=1S/C23H28BrN3O3S/c1-4-23(28)27-10-9-18-13-20(24)22(14-21(18)27)31(29,30)25-11-12-26(17(3)15-25)19-7-5-16(2)6-8-19/h5-8,13-14,17H,4,9-12,15H2,1-3H3/t17-/m0/s1
InChIKeyLDKDIUBUDGFNNA-KRWDZBQOSA-N
XLogP3.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 98366085
[5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 15987827
1-[5-bromo-6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 46504811
cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853279
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 46247272
(3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 98366097
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
CID 98366039
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 46247317
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 98366065
ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 98371968
ethyl 4-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 46247289
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46247217

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one (CID 100846232) is 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)cc21.
What is the InChIKey of 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is LDKDIUBUDGFNNA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-4-23(28)27-10-9-18-13-20(24)22(14-21(18)27)31(29,30)25-11-12-26(17(3)15-25)19-7-5-16(2)6-8-19/h5-8,13-14,17H,4,9-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 506.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 100846232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).