ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate

C20H27BrN2O5S — CID 46374660

IUPACethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)CCCCC1
InChIInChI=1S/C20H27BrN2O5S/c1-3-28-19(25)13-20(8-5-4-6-9-20)22-29(26,27)18-12-17-15(11-16(18)21)7-10-23(17)14(2)24/h11-12,22H,3-10,13H2,1-2H3
InChIKeyHWSIJEFBCJEUGJ-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.29
Rot. Bonds6

About ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate

ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate (PubChem CID 46374660) has the molecular formula C20H27BrN2O5S and a molecular weight of 487.42 g/mol. Its IUPAC name is ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate
PubChem CID46374660
Molecular FormulaC20H27BrN2O5S
Molecular Weight487.42 g/mol
Exact Mass486.08
IUPAC Nameethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)CCCCC1
InChIInChI=1S/C20H27BrN2O5S/c1-3-28-19(25)13-20(8-5-4-6-9-20)22-29(26,27)18-12-17-15(11-16(18)21)7-10-23(17)14(2)24/h11-12,22H,3-10,13H2,1-2H3
InChIKeyHWSIJEFBCJEUGJ-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate with MolForge

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Related Compounds

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
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
1-acetyl-5-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-6-sulfonamide
CID 46503650
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide;1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonyl chloride
CID 161326108
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657
ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504892
1-acetyl-5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydroindole-6-sulfonamide
CID 46504145
1-acetyl-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydroindole-5-sulfonamide
CID 115902948
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate (CID 46374660) is ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate is CCOC(=O)CC1(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)CCCCC1.
What is the InChIKey of ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate?
The InChIKey is HWSIJEFBCJEUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5S/c1-3-28-19(25)13-20(8-5-4-6-9-20)22-29(26,27)18-12-17-15(11-16(18)21)7-10-23(17)14(2)24/h11-12,22H,3-10,13H2,1-2H3.
What are the key properties of ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate?
ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate has a molecular weight of 487.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]cyclohexyl]acetate is sourced from PubChem (CID 46374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).