[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone

C23H27BrN2O5S — CID 125047553

IUPAC[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1
InChIInChI=1S/C23H27BrN2O5S/c1-15-11-17-12-18(24)6-8-20(17)26(15)23(27)16-5-4-10-25(14-16)32(28,29)22-13-19(30-2)7-9-21(22)31-3/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyBCRUZJGUNXKXEU-HZPDHXFCSA-N
MW523.45 g/mol
LogP3.84
Rot. Bonds5

About [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125047553) has the molecular formula C23H27BrN2O5S and a molecular weight of 523.45 g/mol. Its IUPAC name is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125047553
Molecular FormulaC23H27BrN2O5S
Molecular Weight523.45 g/mol
Exact Mass522.08
IUPAC Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1
InChIInChI=1S/C23H27BrN2O5S/c1-15-11-17-12-18(24)6-8-20(17)26(15)23(27)16-5-4-10-25(14-16)32(28,29)22-13-19(30-2)7-9-21(22)31-3/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyBCRUZJGUNXKXEU-HZPDHXFCSA-N
XLogP3.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
[(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-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 125049746
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133239422
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799676
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556402
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392
[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133163538

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone (CID 125047553) is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1.
What is the InChIKey of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is BCRUZJGUNXKXEU-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27BrN2O5S/c1-15-11-17-12-18(24)6-8-20(17)26(15)23(27)16-5-4-10-25(14-16)32(28,29)22-13-19(30-2)7-9-21(22)31-3/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone?
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 523.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125047553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).