2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate

C18H18BrN2O5S2- — CID 5095633

IUPAC2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccs3)c21
InChIInChI=1S/C18H19BrN2O5S2/c1-2-16(22)21-6-5-12-8-13(19)9-15(18(12)21)28(25,26)20(11-17(23)24)10-14-4-3-7-27-14/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,24)/p-1
InChIKeyACEMXCTVIHATTH-UHFFFAOYSA-M
MW486.39 g/mol
LogP1.75
Rot. Bonds7

About 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate

2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate (PubChem CID 5095633) has the molecular formula C18H18BrN2O5S2- and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Name2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
PubChem CID5095633
Molecular FormulaC18H18BrN2O5S2-
Molecular Weight486.39 g/mol
Exact Mass484.98
IUPAC Name2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccs3)c21
InChIInChI=1S/C18H19BrN2O5S2/c1-2-16(22)21-6-5-12-8-13(19)9-15(18(12)21)28(25,26)20(11-17(23)24)10-14-4-3-7-27-14/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,24)/p-1
InChIKeyACEMXCTVIHATTH-UHFFFAOYSA-M
XLogP1.75
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-1-propanoyl-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 3237215
1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 20895694
5-bromo-1-(cyclopropanecarbonyl)-N,N-diethyl-2,3-dihydroindole-7-sulfonamide
CID 4571342
1-acetyl-5-bromo-N,N-dibutyl-2,3-dihydroindole-7-sulfonamide
CID 3267786
5-bromo-1-(cyclopropanecarbonyl)-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4176326
1-(5,7-dibromo-2,3-dihydroindol-1-yl)propan-1-one
CID 82490326
5-bromo-N-(3,4-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 4290748
1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 4276095
5-bromo-N-cyclohexyl-1-propanoyl-2,3-dihydroindole-7-sulfonamide
CID 2052773
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 15987966
ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
CID 4171321
3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 98186397

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The IUPAC name of 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate (CID 5095633) is 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate.
What is the SMILES notation for 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The canonical SMILES for 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccs3)c21.
What is the InChIKey of 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The InChIKey is ACEMXCTVIHATTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19BrN2O5S2/c1-2-16(22)21-6-5-12-8-13(19)9-15(18(12)21)28(25,26)20(11-17(23)24)10-14-4-3-7-27-14/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate has a molecular weight of 486.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate is sourced from PubChem (CID 5095633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).