(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone

C22H25BrN2O5S — CID 100799676

IUPAC(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c1
InChIInChI=1S/C22H25BrN2O5S/c1-29-18-4-6-20(30-2)21(14-18)31(27,28)24-10-7-15(8-11-24)22(26)25-12-9-16-13-17(23)3-5-19(16)25/h3-6,13-15H,7-12H2,1-2H3
InChIKeyQEYBKMRFWBEVJU-UHFFFAOYSA-N
MW509.42 g/mol
LogP3.46
Rot. Bonds5

About (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone

(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 100799676) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID100799676
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC Name(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c1
InChIInChI=1S/C22H25BrN2O5S/c1-29-18-4-6-20(30-2)21(14-18)31(27,28)24-10-7-15(8-11-24)22(26)25-12-9-16-13-17(23)3-5-19(16)25/h3-6,13-15H,7-12H2,1-2H3
InChIKeyQEYBKMRFWBEVJU-UHFFFAOYSA-N
XLogP3.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
methyl (2S)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799721
methyl (2R)-4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100799724
1-(2,5-dimethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 99967724
5-bromo-1-(cyclopropanecarbonyl)-N-(2,4-dimethoxyphenyl)-N-methyl-2,3-dihydroindole-6-sulfonamide
CID 46505085
5-(5-methoxy-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 110742280
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]methanone
CID 31148405

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 100799676) is (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c1.
What is the InChIKey of (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is QEYBKMRFWBEVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-29-18-4-6-20(30-2)21(14-18)31(27,28)24-10-7-15(8-11-24)22(26)25-12-9-16-13-17(23)3-5-19(16)25/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
(5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 509.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydroindol-1-yl)-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 100799676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).