methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate

C20H21BrN2O5S — CID 118906193

IUPACmethyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C20H21BrN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-12,17,22H,8-10H2,1-2H3/t17-/m0/s1
InChIKeyHGXCXGDARANQLZ-KRWDZBQOSA-N
MW481.37 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate

methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate (PubChem CID 118906193) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
PubChem CID118906193
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Namemethyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O
InChIInChI=1S/C20H21BrN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-12,17,22H,8-10H2,1-2H3/t17-/m0/s1
InChIKeyHGXCXGDARANQLZ-KRWDZBQOSA-N
XLogP2.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
CID 145018732
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
1-acetyl-N-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 122175082
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
N-benzhydryl-5-bromo-1-propanoyl-2,3-dihydroindole-6-sulfonamide
CID 46504909
methyl (2R)-2-[(5-bromo-1-prop-1-en-2-yl-2,3-dihydroindol-6-yl)sulfonylamino]-3-methylbutanoate
CID 130309963
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
CID 138484840
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(2-ethylphenyl)-3-phenylpropanamide
CID 20856180

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate (CID 118906193) is methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O.
What is the InChIKey of methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is HGXCXGDARANQLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-13(24)23-9-8-15-11-16(21)19(12-18(15)23)29(26,27)22-17(20(25)28-2)10-14-6-4-3-5-7-14/h3-7,11-12,17,22H,8-10H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 481.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 118906193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).