3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid

C20H21BrN2O5S — CID 24789979

IUPAC3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
SMILESCC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(Br)cc3)cc2CC1C
InChIInChI=1S/C20H21BrN2O5S/c1-12-9-15-10-17(7-8-19(15)23(12)13(2)24)29(27,28)22-18(11-20(25)26)14-3-5-16(21)6-4-14/h3-8,10,12,18,22H,9,11H2,1-2H3,(H,25,26)
InChIKeyWKTSFORUTDSIGR-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.24
Rot. Bonds6

About 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid

3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid (PubChem CID 24789979) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
PubChem CID24789979
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
SMILESCC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(Br)cc3)cc2CC1C
InChIInChI=1S/C20H21BrN2O5S/c1-12-9-15-10-17(7-8-19(15)23(12)13(2)24)29(27,28)22-18(11-20(25)26)14-3-5-16(21)6-4-14/h3-8,10,12,18,22H,9,11H2,1-2H3,(H,25,26)
InChIKeyWKTSFORUTDSIGR-UHFFFAOYSA-N
XLogP3.24
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 46282650
1-acetyl-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 74658277
1-acetyl-N-(1-amino-4-methylpentan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 119983377
(2R)-1-acetyl-N-benzyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 41098800
1-acetyl-N-(2-amino-1-cyclohexylethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119983821
1-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydroindole-5-sulfonamide
CID 15991770
1-acetyl-N-(1-aminohexan-2-yl)-2-methyl-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 119993278
N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
CID 100782674
N-[(1S)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
CID 100782678
2-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-cyclopentyl-3-methylbutanamide
CID 46274930
N-[4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]phenyl]acetamide
CID 28737727
2-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl-methylamino]acetic acid
CID 92863762

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid?
The IUPAC name of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid (CID 24789979) is 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid?
The canonical SMILES for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid is CC(=O)N1c2ccc(S(=O)(=O)NC(CC(=O)O)c3ccc(Br)cc3)cc2CC1C.
What is the InChIKey of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid?
The InChIKey is WKTSFORUTDSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-12-9-15-10-17(7-8-19(15)23(12)13(2)24)29(27,28)22-18(11-20(25)26)14-3-5-16(21)6-4-14/h3-8,10,12,18,22H,9,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid?
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid has a molecular weight of 481.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 24789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).