(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

C16H21BrN2O3S — CID 133159414

IUPAC(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H21BrN2O3S/c1-11-9-13-10-14(17)3-4-15(13)19(11)16(20)12-5-7-18(8-6-12)23(2,21)22/h3-4,10-12H,5-9H2,1-2H3
InChIKeyUDYBIANIGASTNR-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.40
Rot. Bonds2

About (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 133159414) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID133159414
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H21BrN2O3S/c1-11-9-13-10-14(17)3-4-15(13)19(11)16(20)12-5-7-18(8-6-12)23(2,21)22/h3-4,10-12H,5-9H2,1-2H3
InChIKeyUDYBIANIGASTNR-UHFFFAOYSA-N
XLogP2.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
[(2R)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 93178240
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone (CID 133159414) is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is CC1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is UDYBIANIGASTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-11-9-13-10-14(17)3-4-15(13)19(11)16(20)12-5-7-18(8-6-12)23(2,21)22/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone?
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 401.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 133159414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).