[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone

C23H27BrN2O4S — CID 133239422

IUPAC[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(Br)cc3CC2C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27BrN2O4S/c1-16-13-18-14-19(24)8-9-20(18)26(16)23(27)17-7-10-21(30-2)22(15-17)31(28,29)25-11-5-3-4-6-12-25/h7-10,14-16H,3-6,11-13H2,1-2H3
InChIKeyGCOMTKFOSPDLNW-UHFFFAOYSA-N
MW507.45 g/mol
LogP4.61
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone

[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 133239422) has the molecular formula C23H27BrN2O4S and a molecular weight of 507.45 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
PubChem CID133239422
Molecular FormulaC23H27BrN2O4S
Molecular Weight507.45 g/mol
Exact Mass506.09
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(Br)cc3CC2C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H27BrN2O4S/c1-16-13-18-14-19(24)8-9-20(18)26(16)23(27)17-7-10-21(30-2)22(15-17)31(28,29)25-11-5-3-4-6-12-25/h7-10,14-16H,3-6,11-13H2,1-2H3
InChIKeyGCOMTKFOSPDLNW-UHFFFAOYSA-N
XLogP4.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone with MolForge

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Related Compounds

[(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]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
3-[[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-ethyl-4-methoxybenzamide
CID 125047709
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(2,3-dihydroindol-1-yl)methanone
CID 26290539
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone (CID 133239422) is [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone is COc1ccc(C(=O)N2c3ccc(Br)cc3CC2C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is GCOMTKFOSPDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4S/c1-16-13-18-14-19(24)8-9-20(18)26(16)23(27)17-7-10-21(30-2)22(15-17)31(28,29)25-11-5-3-4-6-12-25/h7-10,14-16H,3-6,11-13H2,1-2H3.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone?
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 507.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 133239422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).