1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C20H23BrN2O4S — CID 74658277

IUPAC1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-12-9-16-10-17(6-7-19(16)23(12)14(3)24)28(25,26)22-13(2)15-5-8-20(27-4)18(21)11-15/h5-8,10-13,22H,9H2,1-4H3
InChIKeyUSPSXTDAQXDDQD-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.79
Rot. Bonds5

About 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 74658277) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID74658277
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1Br
InChIInChI=1S/C20H23BrN2O4S/c1-12-9-16-10-17(6-7-19(16)23(12)14(3)24)28(25,26)22-13(2)15-5-8-20(27-4)18(21)11-15/h5-8,10-13,22H,9H2,1-4H3
InChIKeyUSPSXTDAQXDDQD-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
CID 24789979
1-acetyl-N-(5-chloro-2-methoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 15996791
1-acetyl-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46970597
(2R)-2-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(3-methoxyphenyl)-3-methylbutanamide
CID 92705152
2-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-cyclopentyl-3-methylbutanamide
CID 46274930
1-acetyl-N-(1-amino-4-methylpentan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 119983377
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
(2S)-1-acetyl-N-[(1R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 51594645
(2S)-2-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 92705165
dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
CID 131842012
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
(2R)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637751

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 74658277) is 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)cc1Br.
What is the InChIKey of 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is USPSXTDAQXDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-12-9-16-10-17(6-7-19(16)23(12)14(3)24)28(25,26)22-13(2)15-5-8-20(27-4)18(21)11-15/h5-8,10-13,22H,9H2,1-4H3.
What are the key properties of 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 467.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 74658277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).